3-pyrrol-1-ylbenzenecarbothioamide

C11H10N2S — CID 2799009

IUPAC3-pyrrol-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cccc(-n2cccc2)c1
InChIInChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
InChIKeyLKZUYCBQOPNMNQ-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.11
Rot. Bonds2

About 3-pyrrol-1-ylbenzenecarbothioamide

3-pyrrol-1-ylbenzenecarbothioamide (PubChem CID 2799009) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-pyrrol-1-ylbenzenecarbothioamide.

Molecular Properties

Compound Name3-pyrrol-1-ylbenzenecarbothioamide
PubChem CID2799009
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-pyrrol-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cccc(-n2cccc2)c1
InChIInChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
InChIKeyLKZUYCBQOPNMNQ-UHFFFAOYSA-N
XLogP2.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-pyrrol-1-ylbenzenecarbothioamide?
The IUPAC name of 3-pyrrol-1-ylbenzenecarbothioamide (CID 2799009) is 3-pyrrol-1-ylbenzenecarbothioamide.
What is the SMILES notation for 3-pyrrol-1-ylbenzenecarbothioamide?
The canonical SMILES for 3-pyrrol-1-ylbenzenecarbothioamide is NC(=S)c1cccc(-n2cccc2)c1.
What is the InChIKey of 3-pyrrol-1-ylbenzenecarbothioamide?
The InChIKey is LKZUYCBQOPNMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14).
What are the key properties of 3-pyrrol-1-ylbenzenecarbothioamide?
3-pyrrol-1-ylbenzenecarbothioamide has a molecular weight of 202.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylbenzenecarbothioamide is sourced from PubChem (CID 2799009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).