(4-pyrrol-1-ylanilino)methanethiol

C11H12N2S — CID 59517983

IUPAC(4-pyrrol-1-ylanilino)methanethiol
SMILESSCNc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H12N2S/c14-9-12-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8,12,14H,9H2
InChIKeyZDDDGNOMRHVVNB-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.78
Rot. Bonds3

About (4-pyrrol-1-ylanilino)methanethiol

(4-pyrrol-1-ylanilino)methanethiol (PubChem CID 59517983) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (4-pyrrol-1-ylanilino)methanethiol.

Molecular Properties

Compound Name(4-pyrrol-1-ylanilino)methanethiol
PubChem CID59517983
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(4-pyrrol-1-ylanilino)methanethiol
SMILESSCNc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H12N2S/c14-9-12-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8,12,14H,9H2
InChIKeyZDDDGNOMRHVVNB-UHFFFAOYSA-N
XLogP2.78
TPSA16.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-pyrrol-1-ylphenyl)ethane-1,2-diamine
CID 84670175
(4-pyrrol-1-ylphenyl)methanethiol
CID 89093255
N-[(4-aminocyclohexyl)methyl]-4-pyrrol-1-ylaniline
CID 59231472
N-(4-pyrrol-1-ylphenyl)nitramide
CID 150962899
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122
3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
N-[(4-pyrrol-1-ylphenyl)methyl]cycloheptanamine
CID 10754404
(E)-N-(4-pyrrol-1-ylphenyl)but-2-enamide
CID 110470241
N-(4-hydroxyphenyl)-4-pyrrol-1-ylbenzamide
CID 39337548

Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylanilino)methanethiol?
The IUPAC name of (4-pyrrol-1-ylanilino)methanethiol (CID 59517983) is (4-pyrrol-1-ylanilino)methanethiol.
What is the SMILES notation for (4-pyrrol-1-ylanilino)methanethiol?
The canonical SMILES for (4-pyrrol-1-ylanilino)methanethiol is SCNc1ccc(-n2cccc2)cc1.
What is the InChIKey of (4-pyrrol-1-ylanilino)methanethiol?
The InChIKey is ZDDDGNOMRHVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c14-9-12-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8,12,14H,9H2.
What are the key properties of (4-pyrrol-1-ylanilino)methanethiol?
(4-pyrrol-1-ylanilino)methanethiol has a molecular weight of 204.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylanilino)methanethiol is sourced from PubChem (CID 59517983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).