(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol

C54H56N8O11S3 — CID 159996466

IUPAC(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol
SMILESCS/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(CO)ccc1C.CSC(=CC(=O)c1ccc([N+](=O)[O-])cc1)SC.Cc1ccc(CO)cc1N.Cc1ccc(CO)cc1Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIInChI=1S/C18H18N2O4S.C17H16N4O3.C11H11NO3S2.C8H11NO/c1-12-3-4-13(11-21)9-16(12)19-18(25-2)10-17(22)14-5-7-15(8-6-14)20(23)24;1-11-2-3-12(10-22)8-15(11)18-17-9-16(19-20-17)13-4-6-14(7-5-13)21(23)24;1-16-11(17-2)7-10(13)8-3-5-9(6-4-8)12(14)15;1-6-2-3-7(5-10)4-8(6)9/h3-10,19,21H,11H2,1-2H3;2-9,22H,10H2,1H3,(H2,18,19,20);3-7H,1-2H3;2-4,10H,5,9H2,1H3/b18-10-;;;
InChIKeyOHPIXIHBCLYRHX-AOSMKGEASA-N
MW1089.29 g/mol
LogP11.84
Rot. Bonds18

About (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol

(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol (PubChem CID 159996466) has the molecular formula C54H56N8O11S3 and a molecular weight of 1089.29 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol
PubChem CID159996466
Molecular FormulaC54H56N8O11S3
Molecular Weight1089.29 g/mol
Exact Mass1088.32
IUPAC Name(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol
SMILESCS/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(CO)ccc1C.CSC(=CC(=O)c1ccc([N+](=O)[O-])cc1)SC.Cc1ccc(CO)cc1N.Cc1ccc(CO)cc1Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIInChI=1S/C18H18N2O4S.C17H16N4O3.C11H11NO3S2.C8H11NO/c1-12-3-4-13(11-21)9-16(12)19-18(25-2)10-17(22)14-5-7-15(8-6-14)20(23)24;1-11-2-3-12(10-22)8-15(11)18-17-9-16(19-20-17)13-4-6-14(7-5-13)21(23)24;1-16-11(17-2)7-10(13)8-3-5-9(6-4-8)12(14)15;1-6-2-3-7(5-10)4-8(6)9/h3-10,19,21H,11H2,1-2H3;2-9,22H,10H2,1H3,(H2,18,19,20);3-7H,1-2H3;2-4,10H,5,9H2,1H3/b18-10-;;;
InChIKeyOHPIXIHBCLYRHX-AOSMKGEASA-N
XLogP11.84
TPSA303.01 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.29
LogP ≤ 511.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol with MolForge

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Related Compounds

(Z)-3-(2-methyl-4-nitroanilino)-3-methylsulfanyl-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one;N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
CID 159723159
N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
CID 139392054
N-(4-methyl-1H-pyrazol-5-yl)-2-(4-nitrophenyl)acetamide
CID 112691354
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
2-(3-nitrophenyl)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 75422980
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
CID 110499809

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol?
The IUPAC name of (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol (CID 159996466) is (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol.
What is the SMILES notation for (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol?
The canonical SMILES for (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol is CS/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(CO)ccc1C.CSC(=CC(=O)c1ccc([N+](=O)[O-])cc1)SC.Cc1ccc(CO)cc1N.Cc1ccc(CO)cc1Nc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1.
What is the InChIKey of (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol?
The InChIKey is OHPIXIHBCLYRHX-AOSMKGEASA-N. The full InChI is InChI=1S/C18H18N2O4S.C17H16N4O3.C11H11NO3S2.C8H11NO/c1-12-3-4-13(11-21)9-16(12)19-18(25-2)10-17(22)14-5-7-15(8-6-14)20(23)24;1-11-2-3-12(10-22)8-15(11)18-17-9-16(19-20-17)13-4-6-14(7-5-13)21(23)24;1-16-11(17-2)7-10(13)8-3-5-9(6-4-8)12(14)15;1-6-2-3-7(5-10)4-8(6)9/h3-10,19,21H,11H2,1-2H3;2-9,22H,10H2,1H3,(H2,18,19,20);3-7H,1-2H3;2-4,10H,5,9H2,1H3/b18-10-;;;.
What are the key properties of (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol?
(3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol has a molecular weight of 1089.29 g/mol, XLogP of 11.84, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)methanol;3,3-bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one;(Z)-3-[5-(hydroxymethyl)-2-methylanilino]-3-methylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one;[4-methyl-3-[[5-(4-nitrophenyl)-1H-pyrazol-3-yl]amino]phenyl]methanol is sourced from PubChem (CID 159996466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).