1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea

C21H19ClN2S — CID 2111214

IUPAC1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2S/c1-15-11-12-18(14-19(15)22)23-21(25)24-20-10-6-5-9-17(20)13-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H2,23,24,25)
InChIKeyKSZOENLUCQKHNM-UHFFFAOYSA-N
MW366.92 g/mol
LogP6.05
Rot. Bonds4

About 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea

1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea (PubChem CID 2111214) has the molecular formula C21H19ClN2S and a molecular weight of 366.92 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
PubChem CID2111214
Molecular FormulaC21H19ClN2S
Molecular Weight366.92 g/mol
Exact Mass366.10
IUPAC Name1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2S/c1-15-11-12-18(14-19(15)22)23-21(25)24-20-10-6-5-9-17(20)13-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H2,23,24,25)
InChIKeyKSZOENLUCQKHNM-UHFFFAOYSA-N
XLogP6.05
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 ≤ 56.05
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-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
CID 2471013
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
N-(3-chloro-2-methylphenyl)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]acetamide
CID 9216941
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea?
The IUPAC name of 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea (CID 2111214) is 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea?
The InChIKey is KSZOENLUCQKHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2S/c1-15-11-12-18(14-19(15)22)23-21(25)24-20-10-6-5-9-17(20)13-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea?
1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea has a molecular weight of 366.92 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 2111214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).