N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide

C10H12ClN3OS — CID 823792

IUPACN-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C10H12ClN3OS/c1-2-3-9(15)14-10(16)13-8-5-4-7(11)6-12-8/h4-6H,2-3H2,1H3,(H2,12,13,14,15,16)
InChIKeyKPDUCDBYAKSFJC-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.35
Rot. Bonds3

About N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide

N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide (PubChem CID 823792) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide
PubChem CID823792
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC NameN-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C10H12ClN3OS/c1-2-3-9(15)14-10(16)13-8-5-4-7(11)6-12-8/h4-6H,2-3H2,1H3,(H2,12,13,14,15,16)
InChIKeyKPDUCDBYAKSFJC-UHFFFAOYSA-N
XLogP2.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamidopyridine
CID 72929
N-(4-Chlorophenyl)-N'-(2-pyridinyl)urea
CID 769416
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CID 972361
2-Acetamido-5-chloropyridine
CID 798653
2-(Pivaloylamino)pyridine
CID 1051519
N-(5-chloropyridin-2-yl)-2-methylpentanamide
CID 2889757
HI-445
CID 3001929
N-(5-chloropyridin-2-yl)cyclopropanecarboxamide
CID 686089
Thiourea, N-butyl-N'-2-pyridinyl-
CID 3038252
2-Chloro-N-pyridin-2-yl-acetamide
CID 289435
(E)-N-(5-chloropyridin-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 2190627
N-(5-chloropyridin-2-yl)-3-phenylpropanamide
CID 581852

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide?
The IUPAC name of N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide (CID 823792) is N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide?
The InChIKey is KPDUCDBYAKSFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-2-3-9(15)14-10(16)13-8-5-4-7(11)6-12-8/h4-6H,2-3H2,1H3,(H2,12,13,14,15,16).
What are the key properties of N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide?
N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide has a molecular weight of 257.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)carbamothioyl]butanamide is sourced from PubChem (CID 823792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).