3-methyl-1-benzofuran-2-carbothioamide

C10H9NOS — CID 83591316

IUPAC3-methyl-1-benzofuran-2-carbothioamide
SMILESCc1c(C(N)=S)oc2ccccc12
InChIInChI=1S/C10H9NOS/c1-6-7-4-2-3-5-8(7)12-9(6)10(11)13/h2-5H,1H3,(H2,11,13)
InChIKeyWHAITPRXWPBJNG-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.38
Rot. Bonds1

About 3-methyl-1-benzofuran-2-carbothioamide

3-methyl-1-benzofuran-2-carbothioamide (PubChem CID 83591316) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-methyl-1-benzofuran-2-carbothioamide.

Molecular Properties

Compound Name3-methyl-1-benzofuran-2-carbothioamide
PubChem CID83591316
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-methyl-1-benzofuran-2-carbothioamide
SMILESCc1c(C(N)=S)oc2ccccc12
InChIInChI=1S/C10H9NOS/c1-6-7-4-2-3-5-8(7)12-9(6)10(11)13/h2-5H,1H3,(H2,11,13)
InChIKeyWHAITPRXWPBJNG-UHFFFAOYSA-N
XLogP2.38
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.38
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

3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 174597785
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
2,3-dimethyl-1-benzofuran;ethane
CID 142047308
(3-methyl-1-benzofuran-2-yl)-(5-methylthiophen-2-yl)methanone
CID 28880620
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzofuran-2-carbothioamide?
The IUPAC name of 3-methyl-1-benzofuran-2-carbothioamide (CID 83591316) is 3-methyl-1-benzofuran-2-carbothioamide.
What is the SMILES notation for 3-methyl-1-benzofuran-2-carbothioamide?
The canonical SMILES for 3-methyl-1-benzofuran-2-carbothioamide is Cc1c(C(N)=S)oc2ccccc12.
What is the InChIKey of 3-methyl-1-benzofuran-2-carbothioamide?
The InChIKey is WHAITPRXWPBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-7-4-2-3-5-8(7)12-9(6)10(11)13/h2-5H,1H3,(H2,11,13).
What are the key properties of 3-methyl-1-benzofuran-2-carbothioamide?
3-methyl-1-benzofuran-2-carbothioamide has a molecular weight of 191.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzofuran-2-carbothioamide is sourced from PubChem (CID 83591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).