N-(2-chloro-4-pyridinyl)methanethioamide

C6H5ClN2S — CID 143707313

IUPACN-(2-chloro-4-pyridinyl)methanethioamide
SMILESS=CNc1ccnc(Cl)c1
InChIInChI=1S/C6H5ClN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-4H,(H,8,9,10)
InChIKeyWDARJPSWVVMQAP-UHFFFAOYSA-N
MW172.64 g/mol
LogP2.10
Rot. Bonds2

About N-(2-chloro-4-pyridinyl)methanethioamide

N-(2-chloro-4-pyridinyl)methanethioamide (PubChem CID 143707313) has the molecular formula C6H5ClN2S and a molecular weight of 172.64 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)methanethioamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)methanethioamide
PubChem CID143707313
Molecular FormulaC6H5ClN2S
Molecular Weight172.64 g/mol
Exact Mass171.99
IUPAC NameN-(2-chloro-4-pyridinyl)methanethioamide
SMILESS=CNc1ccnc(Cl)c1
InChIInChI=1S/C6H5ClN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-4H,(H,8,9,10)
InChIKeyWDARJPSWVVMQAP-UHFFFAOYSA-N
XLogP2.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chloro-4-pyridinyl)methanethioamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)methanethioamide (CID 143707313) is N-(2-chloro-4-pyridinyl)methanethioamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)methanethioamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)methanethioamide is S=CNc1ccnc(Cl)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)methanethioamide?
The InChIKey is WDARJPSWVVMQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-4H,(H,8,9,10).
What are the key properties of N-(2-chloro-4-pyridinyl)methanethioamide?
N-(2-chloro-4-pyridinyl)methanethioamide has a molecular weight of 172.64 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)methanethioamide is sourced from PubChem (CID 143707313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).