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

C22H22N2S — CID 133216260

IUPAC1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)c1
InChIInChI=1S/C22H22N2S/c1-16-8-6-12-19(14-16)21(18-10-4-3-5-11-18)24-22(25)23-20-13-7-9-17(2)15-20/h3-15,21H,1-2H3,(H2,23,24,25)
InChIKeyUSCJOTVVIQWXLJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.38
Rot. Bonds4

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

1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133216260) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID133216260
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)c1
InChIInChI=1S/C22H22N2S/c1-16-8-6-12-19(14-16)21(18-10-4-3-5-11-18)24-22(25)23-20-13-7-9-17(2)15-20/h3-15,21H,1-2H3,(H2,23,24,25)
InChIKeyUSCJOTVVIQWXLJ-UHFFFAOYSA-N
XLogP5.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.38
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-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (CID 133216260) is 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is USCJOTVVIQWXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-16-8-6-12-19(14-16)21(18-10-4-3-5-11-18)24-22(25)23-20-13-7-9-17(2)15-20/h3-15,21H,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 346.50 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133216260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).