1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea

C22H21ClN2S — CID 133216282

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(C(NC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C22H21ClN2S/c1-15-7-6-10-18(13-15)21(17-8-4-3-5-9-17)25-22(26)24-19-12-11-16(2)20(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26)
InChIKeySWJLJWZMQLFXGI-UHFFFAOYSA-N
MW380.94 g/mol
LogP6.03
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133216282) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID133216282
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(C(NC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C22H21ClN2S/c1-15-7-6-10-18(13-15)21(17-8-4-3-5-9-17)25-22(26)24-19-12-11-16(2)20(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26)
InChIKeySWJLJWZMQLFXGI-UHFFFAOYSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216330
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (CID 133216282) is 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc(C(NC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is SWJLJWZMQLFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2S/c1-15-7-6-10-18(13-15)21(17-8-4-3-5-9-17)25-22(26)24-19-12-11-16(2)20(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 380.94 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).