2,5-dimethylpyrrole-1-carbothioamide

C7H10N2S — CID 119084006

IUPAC2,5-dimethylpyrrole-1-carbothioamide
SMILESCc1ccc(C)n1C(N)=S
InChIInChI=1S/C7H10N2S/c1-5-3-4-6(2)9(5)7(8)10/h3-4H,1-2H3,(H2,8,10)
InChIKeyHHPOQFKVYGRQNA-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.20
Rot. Bonds

About 2,5-dimethylpyrrole-1-carbothioamide

2,5-dimethylpyrrole-1-carbothioamide (PubChem CID 119084006) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2,5-dimethylpyrrole-1-carbothioamide.

Molecular Properties

Compound Name2,5-dimethylpyrrole-1-carbothioamide
PubChem CID119084006
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2,5-dimethylpyrrole-1-carbothioamide
SMILESCc1ccc(C)n1C(N)=S
InChIInChI=1S/C7H10N2S/c1-5-3-4-6(2)9(5)7(8)10/h3-4H,1-2H3,(H2,8,10)
InChIKeyHHPOQFKVYGRQNA-UHFFFAOYSA-N
XLogP1.20
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.20
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 2,5-dimethylpyrrole-1-carbothioamide?
The IUPAC name of 2,5-dimethylpyrrole-1-carbothioamide (CID 119084006) is 2,5-dimethylpyrrole-1-carbothioamide.
What is the SMILES notation for 2,5-dimethylpyrrole-1-carbothioamide?
The canonical SMILES for 2,5-dimethylpyrrole-1-carbothioamide is Cc1ccc(C)n1C(N)=S.
What is the InChIKey of 2,5-dimethylpyrrole-1-carbothioamide?
The InChIKey is HHPOQFKVYGRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-5-3-4-6(2)9(5)7(8)10/h3-4H,1-2H3,(H2,8,10).
What are the key properties of 2,5-dimethylpyrrole-1-carbothioamide?
2,5-dimethylpyrrole-1-carbothioamide has a molecular weight of 154.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrrole-1-carbothioamide is sourced from PubChem (CID 119084006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).