N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide

C9H7ClN2S — CID 131854278

IUPACN-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
SMILESCN(C(=S)C#N)c1cccc(Cl)c1
InChIInChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-4-2-3-7(10)5-8/h2-5H,1H3
InChIKeyWZJJMTNUQXBRLR-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.63
Rot. Bonds1

About N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide

N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide (PubChem CID 131854278) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
PubChem CID131854278
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC NameN-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
SMILESCN(C(=S)C#N)c1cccc(Cl)c1
InChIInChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-4-2-3-7(10)5-8/h2-5H,1H3
InChIKeyWZJJMTNUQXBRLR-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

1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide
CID 131854271
1-(3-chlorophenyl)-3-[(1R)-1-cyanoethyl]-1-methylurea
CID 125478630
N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854279
1-(3-chlorophenyl)-2-hydroxy-1-methylguanidine
CID 88840581
1,1-bis(3-chlorophenyl)thiourea
CID 18515542
1-amino-1-(3-chlorophenyl)thiourea
CID 13162100
propyl N-(3-chlorophenyl)-N-methylcarbamate
CID 174449903
1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134093218
N-(3-chlorophenyl)-N-hydroxyacetamide
CID 13158205
1-(6-bromo-3-pyridinyl)-3-(3-chlorophenyl)-1,3-dimethylurea
CID 85470187
potassium 3-chloro-N-(3-chlorophenyl)-N-oxidoaniline
CID 142203384
1-chloro-3-[methyl(sulfinato)amino]benzene
CID 18920379

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The IUPAC name of N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide (CID 131854278) is N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The canonical SMILES for N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide is CN(C(=S)C#N)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide?
The InChIKey is WZJJMTNUQXBRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-12(9(13)6-11)8-4-2-3-7(10)5-8/h2-5H,1H3.
What are the key properties of N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide?
N-(3-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-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide is sourced from PubChem (CID 131854278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).