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

C27H26N2S2 — CID 100757178

IUPAC1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCc1cccc2ccccc12)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C27H26N2S2/c30-27(28-19-7-11-23-10-6-9-22-8-4-5-14-26(22)23)29-24-17-15-21(16-18-24)20-31-25-12-2-1-3-13-25/h1-6,8-10,12-18H,7,11,19-20H2,(H2,28,29,30)
InChIKeyQHLYBYFTECQCGZ-UHFFFAOYSA-N
MW442.65 g/mol
LogP7.05
Rot. Bonds8

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

1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100757178) has the molecular formula C27H26N2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100757178
Molecular FormulaC27H26N2S2
Molecular Weight442.65 g/mol
Exact Mass442.15
IUPAC Name1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCc1cccc2ccccc12)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C27H26N2S2/c30-27(28-19-7-11-23-10-6-9-22-8-4-5-14-26(22)23)29-24-17-15-21(16-18-24)20-31-25-12-2-1-3-13-25/h1-6,8-10,12-18H,7,11,19-20H2,(H2,28,29,30)
InChIKeyQHLYBYFTECQCGZ-UHFFFAOYSA-N
XLogP7.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100757178) is 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCCc1cccc2ccccc12)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is QHLYBYFTECQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2S2/c30-27(28-19-7-11-23-10-6-9-22-8-4-5-14-26(22)23)29-24-17-15-21(16-18-24)20-31-25-12-2-1-3-13-25/h1-6,8-10,12-18H,7,11,19-20H2,(H2,28,29,30).
What are the key properties of 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 442.65 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100757178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).