N-methyl-4-methylsulfanylbenzenecarbothioamide

C9H11NS2 — CID 3003315

IUPACN-methyl-4-methylsulfanylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(SC)cc1
InChIInChI=1S/C9H11NS2/c1-10-9(11)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3,(H,10,11)
InChIKeyHOTOPWBCUGIKEM-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.30
Rot. Bonds2

About N-methyl-4-methylsulfanylbenzenecarbothioamide

N-methyl-4-methylsulfanylbenzenecarbothioamide (PubChem CID 3003315) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is N-methyl-4-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanylbenzenecarbothioamide
PubChem CID3003315
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC NameN-methyl-4-methylsulfanylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(SC)cc1
InChIInChI=1S/C9H11NS2/c1-10-9(11)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3,(H,10,11)
InChIKeyHOTOPWBCUGIKEM-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-(phenylmethyl)carbamodithioate
CID 3032509
N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
4-(Methylthio)benzylamine
CID 2760080
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
Azepan-1-yl[4-(methylsulfanyl)phenyl]methanethione
CID 7333697
N-benzylthiophene-2-carbothioamide
CID 5298964
[4-(Methylsulfanyl)phenyl](pyrrolidin-1-yl)methanethione
CID 7333695
N-Methylbenzenecarbothioamide
CID 3034652
Phenylmethyl N-(phenylmethyl)carbamodithioate
CID 3032381
Carbamic acid, benzyldithio-, ethyl ester
CID 3032415
Carbamic acid, benzyldithio-, allyl ester
CID 3032712

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanylbenzenecarbothioamide?
The IUPAC name of N-methyl-4-methylsulfanylbenzenecarbothioamide (CID 3003315) is N-methyl-4-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for N-methyl-4-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for N-methyl-4-methylsulfanylbenzenecarbothioamide is CNC(=S)c1ccc(SC)cc1.
What is the InChIKey of N-methyl-4-methylsulfanylbenzenecarbothioamide?
The InChIKey is HOTOPWBCUGIKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-10-9(11)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3,(H,10,11).
What are the key properties of N-methyl-4-methylsulfanylbenzenecarbothioamide?
N-methyl-4-methylsulfanylbenzenecarbothioamide has a molecular weight of 197.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 3003315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).