1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea

C21H19ClN2S — CID 100657906

IUPAC1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H19ClN2S/c1-15-9-5-6-12-17(15)20(16-10-3-2-4-11-16)24-21(25)23-19-14-8-7-13-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyGCQAHUZMARKHNT-FQEVSTJZSA-N
MW366.92 g/mol
LogP5.72
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea

1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100657906) has the molecular formula C21H19ClN2S and a molecular weight of 366.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
PubChem CID100657906
Molecular FormulaC21H19ClN2S
Molecular Weight366.92 g/mol
Exact Mass366.10
IUPAC Name1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H19ClN2S/c1-15-9-5-6-12-17(15)20(16-10-3-2-4-11-16)24-21(25)23-19-14-8-7-13-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyGCQAHUZMARKHNT-FQEVSTJZSA-N
XLogP5.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.92
LogP ≤ 55.72
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-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
CID 91086354
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-(3-fluorophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215719
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (CID 100657906) is 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is Cc1ccccc1[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is GCQAHUZMARKHNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19ClN2S/c1-15-9-5-6-12-17(15)20(16-10-3-2-4-11-16)24-21(25)23-19-14-8-7-13-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 366.92 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100657906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).