bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane

C20H26N2O5S2 — CID 173052865

IUPACbis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane
SMILESC.COc1ccc(C(=O)C=C(O)c2cccc(C)c2)cc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C17H16O3.2CH3NOS.CH4/c1-12-4-3-5-14(10-12)17(19)11-16(18)13-6-8-15(20-2)9-7-13;2*2-1(3)4;/h3-11,19H,1-2H3;2*(H3,2,3,4);1H4
InChIKeyYXAWHFSVQVSRRU-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.41
Rot. Bonds4

About bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane

bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane (PubChem CID 173052865) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane.

Molecular Properties

Compound Namebis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane
PubChem CID173052865
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Namebis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane
SMILESC.COc1ccc(C(=O)C=C(O)c2cccc(C)c2)cc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C17H16O3.2CH3NOS.CH4/c1-12-4-3-5-14(10-12)17(19)11-16(18)13-6-8-15(20-2)9-7-13;2*2-1(3)4;/h3-11,19H,1-2H3;2*(H3,2,3,4);1H4
InChIKeyYXAWHFSVQVSRRU-UHFFFAOYSA-N
XLogP4.41
TPSA132.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
(Z)-1-(4-methoxyphenyl)-3-phenyl-3-phenylselanylprop-2-en-1-one
CID 15851628
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
(E)-2-(3-methylphenyl)but-2-enediamide
CID 174999639

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane?
The IUPAC name of bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane (CID 173052865) is bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane.
What is the SMILES notation for bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane?
The canonical SMILES for bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane is C.COc1ccc(C(=O)C=C(O)c2cccc(C)c2)cc1.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane?
The InChIKey is YXAWHFSVQVSRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.2CH3NOS.CH4/c1-12-4-3-5-14(10-12)17(19)11-16(18)13-6-8-15(20-2)9-7-13;2*2-1(3)4;/h3-11,19H,1-2H3;2*(H3,2,3,4);1H4.
What are the key properties of bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane?
bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane has a molecular weight of 438.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane is sourced from PubChem (CID 173052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).