N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide

C12H8ClF3N4OS2 — CID 2746633

IUPACN-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NNc1ncc(C(F)(F)F)cc1Cl)c1cccs1
InChIInChI=1S/C12H8ClF3N4OS2/c13-7-4-6(12(14,15)16)5-17-9(7)19-20-11(22)18-10(21)8-2-1-3-23-8/h1-5H,(H,17,19)(H2,18,20,21,22)
InChIKeyREFFHUGGSZHMHE-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.45
Rot. Bonds3

About N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide

N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2746633) has the molecular formula C12H8ClF3N4OS2 and a molecular weight of 380.80 g/mol. Its IUPAC name is N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide
PubChem CID2746633
Molecular FormulaC12H8ClF3N4OS2
Molecular Weight380.80 g/mol
Exact Mass379.98
IUPAC NameN-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)NNc1ncc(C(F)(F)F)cc1Cl)c1cccs1
InChIInChI=1S/C12H8ClF3N4OS2/c13-7-4-6(12(14,15)16)5-17-9(7)19-20-11(22)18-10(21)8-2-1-3-23-8/h1-5H,(H,17,19)(H2,18,20,21,22)
InChIKeyREFFHUGGSZHMHE-UHFFFAOYSA-N
XLogP3.45
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide (CID 2746633) is N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)NNc1ncc(C(F)(F)F)cc1Cl)c1cccs1.
What is the InChIKey of N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is REFFHUGGSZHMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4OS2/c13-7-4-6(12(14,15)16)5-17-9(7)19-20-11(22)18-10(21)8-2-1-3-23-8/h1-5H,(H,17,19)(H2,18,20,21,22).
What are the key properties of N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide?
N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 380.80 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2746633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).