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

C13H22N4O2S2 — CID 62066992

IUPAC3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCCn1cc(S(=O)(=O)N(CCC(N)=S)C2CC2)nc1C
InChIInChI=1S/C13H22N4O2S2/c1-3-7-16-9-13(15-10(16)2)21(18,19)17(11-4-5-11)8-6-12(14)20/h9,11H,3-8H2,1-2H3,(H2,14,20)
InChIKeyFCEASPXNBUCHRS-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.43
Rot. Bonds8

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

3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide (PubChem CID 62066992) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
PubChem CID62066992
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCCn1cc(S(=O)(=O)N(CCC(N)=S)C2CC2)nc1C
InChIInChI=1S/C13H22N4O2S2/c1-3-7-16-9-13(15-10(16)2)21(18,19)17(11-4-5-11)8-6-12(14)20/h9,11H,3-8H2,1-2H3,(H2,14,20)
InChIKeyFCEASPXNBUCHRS-UHFFFAOYSA-N
XLogP1.43
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide (CID 62066992) is 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide is CCCn1cc(S(=O)(=O)N(CCC(N)=S)C2CC2)nc1C.
What is the InChIKey of 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The InChIKey is FCEASPXNBUCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-3-7-16-9-13(15-10(16)2)21(18,19)17(11-4-5-11)8-6-12(14)20/h9,11H,3-8H2,1-2H3,(H2,14,20).
What are the key properties of 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide has a molecular weight of 330.48 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 62066992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).