N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide

C10H10N2O2S3 — CID 2908370

IUPACN-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CCSC1=O)c1cccs1
InChIInChI=1S/C10H10N2O2S3/c13-8(7-2-1-4-16-7)12-10(15)11-6-3-5-17-9(6)14/h1-2,4,6H,3,5H2,(H2,11,12,13,15)
InChIKeyKMUQMBYWQNEAGY-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.38
Rot. Bonds2

About N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide

N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 2908370) has the molecular formula C10H10N2O2S3 and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID2908370
Molecular FormulaC10H10N2O2S3
Molecular Weight286.40 g/mol
Exact Mass285.99
IUPAC NameN-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CCSC1=O)c1cccs1
InChIInChI=1S/C10H10N2O2S3/c13-8(7-2-1-4-16-7)12-10(15)11-6-3-5-17-9(6)14/h1-2,4,6H,3,5H2,(H2,11,12,13,15)
InChIKeyKMUQMBYWQNEAGY-UHFFFAOYSA-N
XLogP1.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide (CID 2908370) is N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)NC1CCSC1=O)c1cccs1.
What is the InChIKey of N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is KMUQMBYWQNEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S3/c13-8(7-2-1-4-16-7)12-10(15)11-6-3-5-17-9(6)14/h1-2,4,6H,3,5H2,(H2,11,12,13,15).
What are the key properties of N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxothiolan-3-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2908370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).