N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide

C9H7ClN2S — CID 3317094

IUPACN-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide
SMILESCc1ccc(NC(=S)C#N)cc1Cl
InChIInChI=1S/C9H7ClN2S/c1-6-2-3-7(4-8(6)10)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeyMKYAHUOBFHQPIH-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.91
Rot. Bonds1

About N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide

N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide (PubChem CID 3317094) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide
PubChem CID3317094
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC NameN-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide
SMILESCc1ccc(NC(=S)C#N)cc1Cl
InChIInChI=1S/C9H7ClN2S/c1-6-2-3-7(4-8(6)10)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKeyMKYAHUOBFHQPIH-UHFFFAOYSA-N
XLogP2.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-4-methylphenyl)-1-cyanomethanethioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide (CID 3317094) is N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide is Cc1ccc(NC(=S)C#N)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide?
The InChIKey is MKYAHUOBFHQPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-6-2-3-7(4-8(6)10)12-9(13)5-11/h2-4H,1H3,(H,12,13).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide?
N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide has a molecular weight of 210.69 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-cyanomethanethioamide is sourced from PubChem (CID 3317094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).