N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide

C10H12N2O3S3 — CID 2908561

IUPACN-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C10H12N2O3S3/c13-9(8-2-1-4-17-8)12-10(16)11-7-3-5-18(14,15)6-7/h1-2,4,7H,3,5-6H2,(H2,11,12,13,16)
InChIKeyLCGHTJRVYDNPGE-UHFFFAOYSA-N
MW304.42 g/mol
LogP0.54
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide

N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 2908561) has the molecular formula C10H12N2O3S3 and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID2908561
Molecular FormulaC10H12N2O3S3
Molecular Weight304.42 g/mol
Exact Mass304.00
IUPAC NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C10H12N2O3S3/c13-9(8-2-1-4-17-8)12-10(16)11-7-3-5-18(14,15)6-7/h1-2,4,7H,3,5-6H2,(H2,11,12,13,16)
InChIKeyLCGHTJRVYDNPGE-UHFFFAOYSA-N
XLogP0.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 50.54
H-Bond Donors ≤ 52
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 N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide (CID 2908561) is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccs1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is LCGHTJRVYDNPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S3/c13-9(8-2-1-4-17-8)12-10(16)11-7-3-5-18(14,15)6-7/h1-2,4,7H,3,5-6H2,(H2,11,12,13,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2908561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).