N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide

C9H7ClN2S — CID 131854279

IUPACN-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide
SMILESCN(C(=S)C#N)c1ccccc1Cl
InChIInChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-5-3-2-4-7(8)10/h2-5H,1H3
InChIKeyGLYYULAANCMYOL-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.63
Rot. Bonds1

About N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide

N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide (PubChem CID 131854279) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide
PubChem CID131854279
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC NameN-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide
SMILESCN(C(=S)C#N)c1ccccc1Cl
InChIInChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-5-3-2-4-7(8)10/h2-5H,1H3
InChIKeyGLYYULAANCMYOL-UHFFFAOYSA-N
XLogP2.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854278
N-(2-chlorophenyl)-N-methylhydroxylamine
CID 87898260
S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
CID 12957837
N-(2-chlorophenyl)-N-methylthiohydroxylamine
CID 89048584
N-(2-chlorophenyl)-N-methylbutanamide
CID 12936039
N-(2-chlorophenyl)-N-methylpiperidine-3-carboxamide
CID 91609234
ethane;N,N,2-trichloroaniline
CID 90006156
N-(2-chlorophenyl)-N-methyl-3-phenylpropanamide
CID 66744923
1-(2-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134119954
3-chloro-N-(2-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 80644312
N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
CID 88648786
2-chloro-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 141220013

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The IUPAC name of N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide (CID 131854279) is N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The canonical SMILES for N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide is CN(C(=S)C#N)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The InChIKey is GLYYULAANCMYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-5-3-2-4-7(8)10/h2-5H,1H3.
What are the key properties of N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide?
N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide has a molecular weight of 210.69 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide is sourced from PubChem (CID 131854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).