1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea

C21H21N3S — CID 133216326

IUPAC1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(C(NC(=S)Nc2cccc(C)n2)c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-15-8-6-12-18(14-15)20(17-10-4-3-5-11-17)24-21(25)23-19-13-7-9-16(2)22-19/h3-14,20H,1-2H3,(H2,22,23,24,25)
InChIKeyQOFUJOOBLFDPOM-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.77
Rot. Bonds4

About 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 133216326) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID133216326
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(C(NC(=S)Nc2cccc(C)n2)c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-15-8-6-12-18(14-15)20(17-10-4-3-5-11-17)24-21(25)23-19-13-7-9-16(2)22-19/h3-14,20H,1-2H3,(H2,22,23,24,25)
InChIKeyQOFUJOOBLFDPOM-UHFFFAOYSA-N
XLogP4.77
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747846
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216330
1-(6-methyl-2-pyridinyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818
1-[1-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 133216326) is 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(C(NC(=S)Nc2cccc(C)n2)c2ccccc2)c1.
What is the InChIKey of 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is QOFUJOOBLFDPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-15-8-6-12-18(14-15)20(17-10-4-3-5-11-17)24-21(25)23-19-13-7-9-16(2)22-19/h3-14,20H,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 347.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 133216326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).