3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide

C11H22N2O2S2 — CID 63857330

IUPAC3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)6-8-17(14,15)13(10-3-4-10)7-5-11(12)16/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyMMDOQHNJMJMBGI-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.50
Rot. Bonds8

About 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide

3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide (PubChem CID 63857330) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide
PubChem CID63857330
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)6-8-17(14,15)13(10-3-4-10)7-5-11(12)16/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyMMDOQHNJMJMBGI-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide 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

3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide
CID 63243082
3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanoic acid
CID 63857314
3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide
CID 103521184
N-(2-bromoethyl)-N-cyclopropyl-3-methylbutane-1-sulfonamide
CID 80667163
3-[cyclopropyl(3-methylbutyl)sulfamoyl]propanoic acid
CID 60951410
2-chloro-N-cyclopropyl-N-(3-methylbutyl)ethanesulfonamide
CID 79014657
3-methyl-N-piperidin-4-yl-N-propylbutane-1-sulfonamide
CID 63855512
1-chloro-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide
CID 63665355
2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
CID 63857328
3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide
CID 54998240
3-[cyclopropyl(2-methylbutyl)amino]propanethioamide
CID 62104556
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-propan-2-ylpropanamide
CID 54997575

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide (CID 63857330) is 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide is CC(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1.
What is the InChIKey of 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide?
The InChIKey is MMDOQHNJMJMBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-9(2)6-8-17(14,15)13(10-3-4-10)7-5-11(12)16/h9-10H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide?
3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide has a molecular weight of 278.44 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 63857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).