1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C20H18N2S2 — CID 1316504

IUPAC1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H18N2S2/c23-20(21-17-7-3-1-4-8-17)22-18-13-11-16(12-14-18)15-24-19-9-5-2-6-10-19/h1-14H,15H2,(H2,21,22,23)
InChIKeyBIFVXLNOCFNXBH-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.79
Rot. Bonds5

About 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 1316504) has the molecular formula C20H18N2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID1316504
Molecular FormulaC20H18N2S2
Molecular Weight350.51 g/mol
Exact Mass350.09
IUPAC Name1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H18N2S2/c23-20(21-17-7-3-1-4-8-17)22-18-13-11-16(12-14-18)15-24-19-9-5-2-6-10-19/h1-14H,15H2,(H2,21,22,23)
InChIKeyBIFVXLNOCFNXBH-UHFFFAOYSA-N
XLogP5.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-methyl-3-[4-(phenylsulfanylmethyl)phenyl]urea
CID 134116571
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 1316504) is 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(Nc1ccccc1)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is BIFVXLNOCFNXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2S2/c23-20(21-17-7-3-1-4-8-17)22-18-13-11-16(12-14-18)15-24-19-9-5-2-6-10-19/h1-14H,15H2,(H2,21,22,23).
What are the key properties of 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 350.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 1316504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).