N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

C12H11N3OS2 — CID 694350

IUPACN-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1cccnc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C12H11N3OS2/c1-8-4-2-6-13-10(8)14-12(17)15-11(16)9-5-3-7-18-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKeyNCBSEFLBPQTPAA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.58
Rot. Bonds2

About N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 694350) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID694350
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC NameN-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1cccnc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C12H11N3OS2/c1-8-4-2-6-13-10(8)14-12(17)15-11(16)9-5-3-7-18-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKeyNCBSEFLBPQTPAA-UHFFFAOYSA-N
XLogP2.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (CID 694350) is N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is Cc1cccnc1NC(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is NCBSEFLBPQTPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-8-4-2-6-13-10(8)14-12(17)15-11(16)9-5-3-7-18-9/h2-7H,1H3,(H2,13,14,15,16,17).
What are the key properties of N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 694350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).