S-methyl N-(3-cyanophenyl)carbamothioate

C9H8N2OS — CID 134122988

IUPACS-methyl N-(3-cyanophenyl)carbamothioate
SMILESCSC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C9H8N2OS/c1-13-9(12)11-8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12)
InChIKeyXLQBMOLOIUJOQI-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.45
Rot. Bonds1

About S-methyl N-(3-cyanophenyl)carbamothioate

S-methyl N-(3-cyanophenyl)carbamothioate (PubChem CID 134122988) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is S-methyl N-(3-cyanophenyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3-cyanophenyl)carbamothioate
PubChem CID134122988
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC NameS-methyl N-(3-cyanophenyl)carbamothioate
SMILESCSC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C9H8N2OS/c1-13-9(12)11-8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12)
InChIKeyXLQBMOLOIUJOQI-UHFFFAOYSA-N
XLogP2.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-cyanophenyl)but-2-enamide
CID 72539251
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658

Frequently Asked Questions

What is the IUPAC name of S-methyl N-(3-cyanophenyl)carbamothioate?
The IUPAC name of S-methyl N-(3-cyanophenyl)carbamothioate (CID 134122988) is S-methyl N-(3-cyanophenyl)carbamothioate.
What is the SMILES notation for S-methyl N-(3-cyanophenyl)carbamothioate?
The canonical SMILES for S-methyl N-(3-cyanophenyl)carbamothioate is CSC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of S-methyl N-(3-cyanophenyl)carbamothioate?
The InChIKey is XLQBMOLOIUJOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-13-9(12)11-8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12).
What are the key properties of S-methyl N-(3-cyanophenyl)carbamothioate?
S-methyl N-(3-cyanophenyl)carbamothioate has a molecular weight of 192.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3-cyanophenyl)carbamothioate is sourced from PubChem (CID 134122988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).