1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea

C20H25N3OS — CID 8530780

IUPAC1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCc1ccccc1NC(=S)N(C)Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-5-3-4-6-19(16)21-20(25)22(2)15-17-7-9-18(10-8-17)23-11-13-24-14-12-23/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyMKTLAZJNHMMOFR-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.66
Rot. Bonds4

About 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea

1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea (PubChem CID 8530780) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
PubChem CID8530780
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCc1ccccc1NC(=S)N(C)Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-5-3-4-6-19(16)21-20(25)22(2)15-17-7-9-18(10-8-17)23-11-13-24-14-12-23/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyMKTLAZJNHMMOFR-UHFFFAOYSA-N
XLogP3.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530785
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8530762
2-benzamido-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 35603946
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylphenyl)urea
CID 78874480
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
CID 8654213
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592918
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea (CID 8530780) is 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea is Cc1ccccc1NC(=S)N(C)Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The InChIKey is MKTLAZJNHMMOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-5-3-4-6-19(16)21-20(25)22(2)15-17-7-9-18(10-8-17)23-11-13-24-14-12-23/h3-10H,11-15H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea has a molecular weight of 355.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8530780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).