3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide

C11H20N4O2S2 — CID 55033194

IUPAC3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide
SMILESCCCn1cc(S(=O)(=O)NC(C)CC(N)=S)nc1C
InChIInChI=1S/C11H20N4O2S2/c1-4-5-15-7-11(13-9(15)3)19(16,17)14-8(2)6-10(12)18/h7-8,14H,4-6H2,1-3H3,(H2,12,18)
InChIKeyXNDOCFNTBNOGLO-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.94
Rot. Bonds7

About 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide

3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide (PubChem CID 55033194) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide
PubChem CID55033194
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide
SMILESCCCn1cc(S(=O)(=O)NC(C)CC(N)=S)nc1C
InChIInChI=1S/C11H20N4O2S2/c1-4-5-15-7-11(13-9(15)3)19(16,17)14-8(2)6-10(12)18/h7-8,14H,4-6H2,1-3H3,(H2,12,18)
InChIKeyXNDOCFNTBNOGLO-UHFFFAOYSA-N
XLogP0.94
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-4-sulfonamide, 1-(1-methylethyl)-
CID 71757215
1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 2758563
1-butan-2-yl-N,N-dimethylimidazole-4-sulfonamide
CID 71969893
1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-4-amine dihydrochloride
CID 165943498
N-(1,1-dioxothiolan-3-yl)-1,2-dimethylimidazole-4-sulfonamide
CID 2810678
N-(2-amino-2-ethylbutyl)-1-methylimidazole-4-sulfonamide
CID 84591328
N-[3-(methylamino)propyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 84598067
N-(piperidin-2-ylmethyl)-1-propan-2-ylimidazole-4-sulfonamide
CID 86784600
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 86801792
1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide
CID 3071456
1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-4-amine
CID 62373439
1-methyl-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
CID 62373282

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide?
The IUPAC name of 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide (CID 55033194) is 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide is CCCn1cc(S(=O)(=O)NC(C)CC(N)=S)nc1C.
What is the InChIKey of 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide?
The InChIKey is XNDOCFNTBNOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-4-5-15-7-11(13-9(15)3)19(16,17)14-8(2)6-10(12)18/h7-8,14H,4-6H2,1-3H3,(H2,12,18).
What are the key properties of 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide?
3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide has a molecular weight of 304.44 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 55033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).