1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea

C21H20N2S — CID 92646547

IUPAC1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
SMILESCc1ccccc1[C@H](NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)23-21(24)22-18-13-6-3-7-14-18/h2-15,20H,1H3,(H2,22,23,24)/t20-/m1/s1
InChIKeyDFSHYCINQZXTRU-HXUWFJFHSA-N
MW332.47 g/mol
LogP5.07
Rot. Bonds4

About 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea

1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea (PubChem CID 92646547) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
PubChem CID92646547
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC Name1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
SMILESCc1ccccc1[C@H](NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)23-21(24)22-18-13-6-3-7-14-18/h2-15,20H,1H3,(H2,22,23,24)/t20-/m1/s1
InChIKeyDFSHYCINQZXTRU-HXUWFJFHSA-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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Related Compounds

1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-(3-fluorophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215719
1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733
1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215751
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The IUPAC name of 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea (CID 92646547) is 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The canonical SMILES for 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea is Cc1ccccc1[C@H](NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea?
The InChIKey is DFSHYCINQZXTRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N2S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)23-21(24)22-18-13-6-3-7-14-18/h2-15,20H,1H3,(H2,22,23,24)/t20-/m1/s1.
What are the key properties of 1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea?
1-[(R)-(2-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-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea is sourced from PubChem (CID 92646547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).