3-methylbenzenecarbothioamide

C8H9NS — CID 736826

IUPAC3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1
InChIInChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyNUFFXGAGGYWFAV-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.63
Rot. Bonds1

About 3-methylbenzenecarbothioamide

3-methylbenzenecarbothioamide (PubChem CID 736826) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-methylbenzenecarbothioamide
PubChem CID736826
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1
InChIInChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyNUFFXGAGGYWFAV-UHFFFAOYSA-N
XLogP1.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzenedimethanamine
CID 15133
Thiobenzamide
CID 683563
3-Methylbenzylamine
CID 66015
4-Ethylbenzenecarbothioamide
CID 2525970
4-Fluorothiobenzamide
CID 737223
4-(Propan-2-yl)benzene-1-carbothioamide
CID 2078831
2-Phenylethanethioamide
CID 731368
4-Methylbenzenecarbothioamide
CID 737209
4-(Trifluoromethyl)thiobenzamide
CID 2734823
3-Fluorothiobenzamide
CID 2782800
Benzenecarbothioamide, S-oxide
CID 99495
2,4-Dimethylbenzenecarbothioamide
CID 2517680

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenecarbothioamide?
The IUPAC name of 3-methylbenzenecarbothioamide (CID 736826) is 3-methylbenzenecarbothioamide.
What is the SMILES notation for 3-methylbenzenecarbothioamide?
The canonical SMILES for 3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-methylbenzenecarbothioamide?
The InChIKey is NUFFXGAGGYWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10).
What are the key properties of 3-methylbenzenecarbothioamide?
3-methylbenzenecarbothioamide has a molecular weight of 151.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenecarbothioamide is sourced from PubChem (CID 736826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).