1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea

C18H23N3S — CID 3859417

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C18H23N3S/c1-13-5-8-16(11-14(13)2)20-18(22)19-12-15-6-9-17(10-7-15)21(3)4/h5-11H,12H2,1-4H3,(H2,19,20,22)
InChIKeyKEHWEFPHSAUYOP-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.86
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea

1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 3859417) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID3859417
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C18H23N3S/c1-13-5-8-16(11-14(13)2)20-18(22)19-12-15-6-9-17(10-7-15)21(3)4/h5-11H,12H2,1-4H3,(H2,19,20,22)
InChIKeyKEHWEFPHSAUYOP-UHFFFAOYSA-N
XLogP3.86
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 3546716
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-N-[4-(dimethylamino)phenyl]-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981425
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 3846037
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
CID 8003560
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea (CID 3859417) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is KEHWEFPHSAUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-13-5-8-16(11-14(13)2)20-18(22)19-12-15-6-9-17(10-7-15)21(3)4/h5-11H,12H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 3859417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).