1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea

C14H17N3S — CID 5303099

IUPAC1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
SMILESCc1ccc(C)n1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H17N3S/c1-11-8-9-12(2)17(11)16-14(18)15-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,15,16,18)
InChIKeyQFOHEPGDFPJXKA-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.72
Rot. Bonds3

About 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea

1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea (PubChem CID 5303099) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
PubChem CID5303099
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
SMILESCc1ccc(C)n1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H17N3S/c1-11-8-9-12(2)17(11)16-14(18)15-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,15,16,18)
InChIKeyQFOHEPGDFPJXKA-UHFFFAOYSA-N
XLogP2.72
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea?
The IUPAC name of 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea (CID 5303099) is 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea is Cc1ccc(C)n1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea?
The InChIKey is QFOHEPGDFPJXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-8-9-12(2)17(11)16-14(18)15-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea?
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea has a molecular weight of 259.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea is sourced from PubChem (CID 5303099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).