1-(azepan-1-yl)-3-benzylthiourea

C14H21N3S — CID 1280764

IUPAC1-(azepan-1-yl)-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NN1CCCCCC1
InChIInChI=1S/C14H21N3S/c18-14(15-12-13-8-4-3-5-9-13)16-17-10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-12H2,(H2,15,16,18)
InChIKeyYFJUKCMPBGKHAA-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.44
Rot. Bonds3

About 1-(azepan-1-yl)-3-benzylthiourea

1-(azepan-1-yl)-3-benzylthiourea (PubChem CID 1280764) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-benzylthiourea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-benzylthiourea
PubChem CID1280764
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-(azepan-1-yl)-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NN1CCCCCC1
InChIInChI=1S/C14H21N3S/c18-14(15-12-13-8-4-3-5-9-13)16-17-10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-12H2,(H2,15,16,18)
InChIKeyYFJUKCMPBGKHAA-UHFFFAOYSA-N
XLogP2.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-3-benzylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
CID 3938242
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
N-benzylazonane-1-carboxamide
CID 130689649
1-benzamido-3-piperidin-1-ylthiourea
CID 95931584
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-(2-fluorophenyl)-3-piperidin-1-ylthiourea
CID 8624603
benzyl N-piperidin-1-ylcarbamate
CID 3770567
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-benzylthiourea?
The IUPAC name of 1-(azepan-1-yl)-3-benzylthiourea (CID 1280764) is 1-(azepan-1-yl)-3-benzylthiourea.
What is the SMILES notation for 1-(azepan-1-yl)-3-benzylthiourea?
The canonical SMILES for 1-(azepan-1-yl)-3-benzylthiourea is S=C(NCc1ccccc1)NN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-benzylthiourea?
The InChIKey is YFJUKCMPBGKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c18-14(15-12-13-8-4-3-5-9-13)16-17-10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-12H2,(H2,15,16,18).
What are the key properties of 1-(azepan-1-yl)-3-benzylthiourea?
1-(azepan-1-yl)-3-benzylthiourea has a molecular weight of 263.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-benzylthiourea is sourced from PubChem (CID 1280764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).