2-methylbenzenecarbothioamide

C8H9NS — CID 816810

IUPAC2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(N)=S
InChIInChI=1S/C8H9NS/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyDEFUMLHLEJNWIO-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.63
Rot. Bonds1

About 2-methylbenzenecarbothioamide

2-methylbenzenecarbothioamide (PubChem CID 816810) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-methylbenzenecarbothioamide
PubChem CID816810
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(N)=S
InChIInChI=1S/C8H9NS/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyDEFUMLHLEJNWIO-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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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenecarbothioamide?
The IUPAC name of 2-methylbenzenecarbothioamide (CID 816810) is 2-methylbenzenecarbothioamide.
What is the SMILES notation for 2-methylbenzenecarbothioamide?
The canonical SMILES for 2-methylbenzenecarbothioamide is Cc1ccccc1C(N)=S.
What is the InChIKey of 2-methylbenzenecarbothioamide?
The InChIKey is DEFUMLHLEJNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10).
What are the key properties of 2-methylbenzenecarbothioamide?
2-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 2-methylbenzenecarbothioamide is sourced from PubChem (CID 816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).