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

C7H11N3S — CID 42605400

IUPAC(2,5-dimethylpyrrol-1-yl)thiourea
SMILESCc1ccc(C)n1NC(N)=S
InChIInChI=1S/C7H11N3S/c1-5-3-4-6(2)10(5)9-7(8)11/h3-4H,1-2H3,(H3,8,9,11)
InChIKeyXNQJQAUTZJGWDW-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.89
Rot. Bonds1

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

(2,5-dimethylpyrrol-1-yl)thiourea (PubChem CID 42605400) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is (2,5-dimethylpyrrol-1-yl)thiourea.

Molecular Properties

Compound Name(2,5-dimethylpyrrol-1-yl)thiourea
PubChem CID42605400
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name(2,5-dimethylpyrrol-1-yl)thiourea
SMILESCc1ccc(C)n1NC(N)=S
InChIInChI=1S/C7H11N3S/c1-5-3-4-6(2)10(5)9-7(8)11/h3-4H,1-2H3,(H3,8,9,11)
InChIKeyXNQJQAUTZJGWDW-UHFFFAOYSA-N
XLogP0.89
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
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 (2,5-dimethylpyrrol-1-yl)thiourea?
The IUPAC name of (2,5-dimethylpyrrol-1-yl)thiourea (CID 42605400) is (2,5-dimethylpyrrol-1-yl)thiourea.
What is the SMILES notation for (2,5-dimethylpyrrol-1-yl)thiourea?
The canonical SMILES for (2,5-dimethylpyrrol-1-yl)thiourea is Cc1ccc(C)n1NC(N)=S.
What is the InChIKey of (2,5-dimethylpyrrol-1-yl)thiourea?
The InChIKey is XNQJQAUTZJGWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-5-3-4-6(2)10(5)9-7(8)11/h3-4H,1-2H3,(H3,8,9,11).
What are the key properties of (2,5-dimethylpyrrol-1-yl)thiourea?
(2,5-dimethylpyrrol-1-yl)thiourea has a molecular weight of 169.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrrol-1-yl)thiourea is sourced from PubChem (CID 42605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).