1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea

C21H20N2S — CID 100726368

IUPAC1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H20N2S/c1-16-9-8-12-18(15-16)20(17-10-4-2-5-11-17)23-21(24)22-19-13-6-3-7-14-19/h2-15,20H,1H3,(H2,22,23,24)/t20-/m0/s1
InChIKeyRAZHHQJKVWBHHW-FQEVSTJZSA-N
MW332.47 g/mol
LogP5.07
Rot. Bonds4

About 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea

1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea (PubChem CID 100726368) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
PubChem CID100726368
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC Name1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H20N2S/c1-16-9-8-12-18(15-16)20(17-10-4-2-5-11-17)23-21(24)22-19-13-6-3-7-14-19/h2-15,20H,1H3,(H2,22,23,24)/t20-/m0/s1
InChIKeyRAZHHQJKVWBHHW-FQEVSTJZSA-N
XLogP5.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The IUPAC name of 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea (CID 100726368) is 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The canonical SMILES for 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea is Cc1cccc([C@@H](NC(=S)Nc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The InChIKey is RAZHHQJKVWBHHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2S/c1-16-9-8-12-18(15-16)20(17-10-4-2-5-11-17)23-21(24)22-19-13-6-3-7-14-19/h2-15,20H,1H3,(H2,22,23,24)/t20-/m0/s1.
What are the key properties of 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea?
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea has a molecular weight of 332.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea is sourced from PubChem (CID 100726368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).