(4-pyrrol-1-ylphenyl)methyl carbamimidothioate

C12H13N3S — CID 127030273

IUPAC(4-pyrrol-1-ylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C12H13N3S/c13-12(14)16-9-10-3-5-11(6-4-10)15-7-1-2-8-15/h1-8H,9H2,(H3,13,14)
InChIKeyZAAPFJHZMHIVIW-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.60
Rot. Bonds3

About (4-pyrrol-1-ylphenyl)methyl carbamimidothioate

(4-pyrrol-1-ylphenyl)methyl carbamimidothioate (PubChem CID 127030273) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl)methyl carbamimidothioate
PubChem CID127030273
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name(4-pyrrol-1-ylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C12H13N3S/c13-12(14)16-9-10-3-5-11(6-4-10)15-7-1-2-8-15/h1-8H,9H2,(H3,13,14)
InChIKeyZAAPFJHZMHIVIW-UHFFFAOYSA-N
XLogP2.60
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl)methyl carbamimidothioate?
The IUPAC name of (4-pyrrol-1-ylphenyl)methyl carbamimidothioate (CID 127030273) is (4-pyrrol-1-ylphenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-pyrrol-1-ylphenyl)methyl carbamimidothioate?
The canonical SMILES for (4-pyrrol-1-ylphenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(-n2cccc2)cc1.
What is the InChIKey of (4-pyrrol-1-ylphenyl)methyl carbamimidothioate?
The InChIKey is ZAAPFJHZMHIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-12(14)16-9-10-3-5-11(6-4-10)15-7-1-2-8-15/h1-8H,9H2,(H3,13,14).
What are the key properties of (4-pyrrol-1-ylphenyl)methyl carbamimidothioate?
(4-pyrrol-1-ylphenyl)methyl carbamimidothioate has a molecular weight of 231.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl)methyl carbamimidothioate is sourced from PubChem (CID 127030273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).