1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea

C18H29N3OS — CID 100616869

IUPAC1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NCCCN2CCCCCC2)c1
InChIInChI=1S/C18H29N3OS/c1-2-22-17-10-7-9-16(15-17)20-18(23)19-11-8-14-21-12-5-3-4-6-13-21/h7,9-10,15H,2-6,8,11-14H2,1H3,(H2,19,20,23)
InChIKeyDQFJLZYUXMSSCD-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.64
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea

1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea (PubChem CID 100616869) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
PubChem CID100616869
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NCCCN2CCCCCC2)c1
InChIInChI=1S/C18H29N3OS/c1-2-22-17-10-7-9-16(15-17)20-18(23)19-11-8-14-21-12-5-3-4-6-13-21/h7,9-10,15H,2-6,8,11-14H2,1H3,(H2,19,20,23)
InChIKeyDQFJLZYUXMSSCD-UHFFFAOYSA-N
XLogP3.64
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.64
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'}

Analyze 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea 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

methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
3-ethoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54807153
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea (CID 100616869) is 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)NCCCN2CCCCCC2)c1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea?
The InChIKey is DQFJLZYUXMSSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-2-22-17-10-7-9-16(15-17)20-18(23)19-11-8-14-21-12-5-3-4-6-13-21/h7,9-10,15H,2-6,8,11-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea?
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea has a molecular weight of 335.52 g/mol, XLogP of 3.64, 7 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-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 100616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).