1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea

C20H16Cl2N2S — CID 11552795

IUPAC1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25)
InChIKeySYUQZYSPZLUEIG-UHFFFAOYSA-N
MW387.34 g/mol
LogP6.07
Rot. Bonds4

About 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea

1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea (PubChem CID 11552795) has the molecular formula C20H16Cl2N2S and a molecular weight of 387.34 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea
PubChem CID11552795
Molecular FormulaC20H16Cl2N2S
Molecular Weight387.34 g/mol
Exact Mass386.04
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25)
InChIKeySYUQZYSPZLUEIG-UHFFFAOYSA-N
XLogP6.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 56.07
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

Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(4-Chloro-phenyl)-3-(3,3-diphenyl-allyl)-urea
CID 44265973
3-(2-Chloro-6-methylphenyl)-1-[1,2-di(phenyl)ethyl]thiourea
CID 2725220
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
1-[2-(3-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8485697
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea (CID 11552795) is 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea is S=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea?
The InChIKey is SYUQZYSPZLUEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25).
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea?
1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea has a molecular weight of 387.34 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 11552795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).