1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C23H31N3S2 — CID 100616574

IUPAC1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCN1CCCCCC1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H31N3S2/c27-23(24-15-8-18-26-16-6-1-2-7-17-26)25-21-13-11-20(12-14-21)19-28-22-9-4-3-5-10-22/h3-5,9-14H,1-2,6-8,15-19H2,(H2,24,25,27)
InChIKeyTWEZLNCMISFESX-UHFFFAOYSA-N
MW413.66 g/mol
LogP5.53
Rot. Bonds8

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

1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100616574) has the molecular formula C23H31N3S2 and a molecular weight of 413.66 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100616574
Molecular FormulaC23H31N3S2
Molecular Weight413.66 g/mol
Exact Mass413.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCCN1CCCCCC1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H31N3S2/c27-23(24-15-8-18-26-16-6-1-2-7-17-26)25-21-13-11-20(12-14-21)19-28-22-9-4-3-5-10-22/h3-5,9-14H,1-2,6-8,15-19H2,(H2,24,25,27)
InChIKeyTWEZLNCMISFESX-UHFFFAOYSA-N
XLogP5.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.66
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
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-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100616574) is 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCCN1CCCCCC1)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is TWEZLNCMISFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S2/c27-23(24-15-8-18-26-16-6-1-2-7-17-26)25-21-13-11-20(12-14-21)19-28-22-9-4-3-5-10-22/h3-5,9-14H,1-2,6-8,15-19H2,(H2,24,25,27).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 413.66 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100616574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).