1-(azepan-1-yl)-3-cyclohexylthiourea

C13H25N3S — CID 5156413

IUPAC1-(azepan-1-yl)-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)NN1CCCCCC1
InChIInChI=1S/C13H25N3S/c17-13(14-12-8-4-3-5-9-12)15-16-10-6-1-2-7-11-16/h12H,1-11H2,(H2,14,15,17)
InChIKeyZBAWXKYPZIETIZ-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.57
Rot. Bonds2

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

1-(azepan-1-yl)-3-cyclohexylthiourea (PubChem CID 5156413) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-cyclohexylthiourea
PubChem CID5156413
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-(azepan-1-yl)-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)NN1CCCCCC1
InChIInChI=1S/C13H25N3S/c17-13(14-12-8-4-3-5-9-12)15-16-10-6-1-2-7-11-16/h12H,1-11H2,(H2,14,15,17)
InChIKeyZBAWXKYPZIETIZ-UHFFFAOYSA-N
XLogP2.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.57
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

N-cyclohexyl-N'-(2,6-dimethyl-1-piperidinyl)thiourea
CID 2919195
n-Cyclohexyl-2,2-dimethylhydrazine-1-carbothioamide
CID 2307646
[(Diethylamino)amino](cyclohexylamino)methane-1-thione
CID 674715
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138
1-(Azepan-1-yl)-3-butylthiourea
CID 18780551
1-Butyl-3-(2-methylpiperidin-1-yl)thiourea
CID 18780552
1-Amino-1-cyclohexyl-3-ethylthiourea
CID 140263144
1-(Dicyclohexylamino)-3-methylthiourea
CID 141692701
1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 800545
1-cyclohexyl-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 800547
1-cyclohexyl-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 800548
Amino{2-[(cyclohexylamino)thioxomethyl]hydrazino}methane-1-thione
CID 3658875

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-cyclohexylthiourea?
The IUPAC name of 1-(azepan-1-yl)-3-cyclohexylthiourea (CID 5156413) is 1-(azepan-1-yl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(azepan-1-yl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(azepan-1-yl)-3-cyclohexylthiourea is S=C(NC1CCCCC1)NN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-cyclohexylthiourea?
The InChIKey is ZBAWXKYPZIETIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c17-13(14-12-8-4-3-5-9-12)15-16-10-6-1-2-7-11-16/h12H,1-11H2,(H2,14,15,17).
What are the key properties of 1-(azepan-1-yl)-3-cyclohexylthiourea?
1-(azepan-1-yl)-3-cyclohexylthiourea has a molecular weight of 255.43 g/mol, XLogP of 2.57, 2 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-cyclohexylthiourea is sourced from PubChem (CID 5156413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).