2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C14H19N3O2S2 — CID 888575

IUPAC2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C14H19N3O2S2/c1-14(2,3)12(19)17-13(20)16-11-9(10(15)18)7-5-4-6-8(7)21-11/h4-6H2,1-3H3,(H2,15,18)(H2,16,17,19,20)
InChIKeyJCZXMRZLLNTYNJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.19
Rot. Bonds2

About 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 888575) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID888575
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C14H19N3O2S2/c1-14(2,3)12(19)17-13(20)16-11-9(10(15)18)7-5-4-6-8(7)21-11/h4-6H2,1-3H3,(H2,15,18)(H2,16,17,19,20)
InChIKeyJCZXMRZLLNTYNJ-UHFFFAOYSA-N
XLogP2.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 888575) is 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is JCZXMRZLLNTYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-14(2,3)12(19)17-13(20)16-11-9(10(15)18)7-5-4-6-8(7)21-11/h4-6H2,1-3H3,(H2,15,18)(H2,16,17,19,20).
What are the key properties of 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 888575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).