4-methylsulfanylbenzenecarbothioamide

C8H9NS2 — CID 3003314

IUPAC4-methylsulfanylbenzenecarbothioamide
SMILESCSc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NS2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyIDYRNDBLKJUGKW-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.04
Rot. Bonds2

About 4-methylsulfanylbenzenecarbothioamide

4-methylsulfanylbenzenecarbothioamide (PubChem CID 3003314) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 4-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name4-methylsulfanylbenzenecarbothioamide
PubChem CID3003314
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name4-methylsulfanylbenzenecarbothioamide
SMILESCSc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NS2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKeyIDYRNDBLKJUGKW-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.04
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

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2-[4-(Methylsulfanyl)phenyl]ethan-1-amine
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[4-(Methylsulfanyl)phenyl]methanamine hydrochloride
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(4-Methanesulfinylphenyl)methanamine
CID 21620422
1-(4-Methylsulfanylphenyl)propylamine
CID 44613813
4-Methanesulfonylbenzene-1-carbothioamide
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 4-methylsulfanylbenzenecarbothioamide (CID 3003314) is 4-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 4-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 4-methylsulfanylbenzenecarbothioamide is CSc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-methylsulfanylbenzenecarbothioamide?
The InChIKey is IDYRNDBLKJUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10).
What are the key properties of 4-methylsulfanylbenzenecarbothioamide?
4-methylsulfanylbenzenecarbothioamide has a molecular weight of 183.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 3003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).