N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide

C11H8ClN5OS — CID 141235068

IUPACN-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide
SMILESNC(=S)N(C(=O)c1cccnc1Cl)c1ncccn1
InChIInChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-14-8)9(18)17(10(13)19)11-15-5-2-6-16-11/h1-6H,(H2,13,19)
InChIKeyWVADXSZMGYGOSQ-UHFFFAOYSA-N
MW293.74 g/mol
LogP1.42
Rot. Bonds2

About N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide

N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide (PubChem CID 141235068) has the molecular formula C11H8ClN5OS and a molecular weight of 293.74 g/mol. Its IUPAC name is N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide
PubChem CID141235068
Molecular FormulaC11H8ClN5OS
Molecular Weight293.74 g/mol
Exact Mass293.01
IUPAC NameN-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide
SMILESNC(=S)N(C(=O)c1cccnc1Cl)c1ncccn1
InChIInChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-14-8)9(18)17(10(13)19)11-15-5-2-6-16-11/h1-6H,(H2,13,19)
InChIKeyWVADXSZMGYGOSQ-UHFFFAOYSA-N
XLogP1.42
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide (CID 141235068) is N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide is NC(=S)N(C(=O)c1cccnc1Cl)c1ncccn1.
What is the InChIKey of N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide?
The InChIKey is WVADXSZMGYGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-14-8)9(18)17(10(13)19)11-15-5-2-6-16-11/h1-6H,(H2,13,19).
What are the key properties of N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide?
N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide has a molecular weight of 293.74 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-chloro-N-pyrimidin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 141235068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).