1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea

C11H22N4S2 — CID 88821716

IUPAC1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea
SMILESCN(C)C(=S)NC(=S)N(C)N1CCCCCC1
InChIInChI=1S/C11H22N4S2/c1-13(2)10(16)12-11(17)14(3)15-8-6-4-5-7-9-15/h4-9H2,1-3H3,(H,12,16,17)
InChIKeyQAJZCZCYRCOOMS-UHFFFAOYSA-N
MW274.46 g/mol
LogP1.43
Rot. Bonds1

About 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea

1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea (PubChem CID 88821716) has the molecular formula C11H22N4S2 and a molecular weight of 274.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea
PubChem CID88821716
Molecular FormulaC11H22N4S2
Molecular Weight274.46 g/mol
Exact Mass274.13
IUPAC Name1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea
SMILESCN(C)C(=S)NC(=S)N(C)N1CCCCCC1
InChIInChI=1S/C11H22N4S2/c1-13(2)10(16)12-11(17)14(3)15-8-6-4-5-7-9-15/h4-9H2,1-3H3,(H,12,16,17)
InChIKeyQAJZCZCYRCOOMS-UHFFFAOYSA-N
XLogP1.43
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea 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

N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide
CID 57069346
N-(dimethylcarbamothioyl)-2-methyldiazepane-1-carbothioamide
CID 57298806
3-(Dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
CID 88822069

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea?
The IUPAC name of 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea (CID 88821716) is 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea.
What is the SMILES notation for 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea?
The canonical SMILES for 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea is CN(C)C(=S)NC(=S)N(C)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea?
The InChIKey is QAJZCZCYRCOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S2/c1-13(2)10(16)12-11(17)14(3)15-8-6-4-5-7-9-15/h4-9H2,1-3H3,(H,12,16,17).
What are the key properties of 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea?
1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea has a molecular weight of 274.46 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea is sourced from PubChem (CID 88821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).