1-benzhydryl-3-(3,4-dichlorophenyl)thiourea

C20H16Cl2N2S — CID 4116279

IUPAC1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16Cl2N2S/c21-17-12-11-16(13-18(17)22)23-20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,23,24,25)
InChIKeyNYXJXGLOVNXBBP-UHFFFAOYSA-N
MW387.34 g/mol
LogP6.07
Rot. Bonds4

About 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea

1-benzhydryl-3-(3,4-dichlorophenyl)thiourea (PubChem CID 4116279) has the molecular formula C20H16Cl2N2S and a molecular weight of 387.34 g/mol. Its IUPAC name is 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
PubChem CID4116279
Molecular FormulaC20H16Cl2N2S
Molecular Weight387.34 g/mol
Exact Mass386.04
IUPAC Name1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16Cl2N2S/c21-17-12-11-16(13-18(17)22)23-20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,23,24,25)
InChIKeyNYXJXGLOVNXBBP-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

1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648044
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea
CID 100559177
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea (CID 4116279) is 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is NYXJXGLOVNXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2S/c21-17-12-11-16(13-18(17)22)23-20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,23,24,25).
What are the key properties of 1-benzhydryl-3-(3,4-dichlorophenyl)thiourea?
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea 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-benzhydryl-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 4116279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).