2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine

C14H15N5S — CID 61370433

IUPAC2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCCCc1cc(Sc2nc3ccc(N)cc3[nH]2)ncn1
InChIInChI=1S/C14H15N5S/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-5-4-9(15)6-12(11)19-14/h4-8H,2-3,15H2,1H3,(H,18,19)
InChIKeyMYAWUCLKBWSUSP-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.04
Rot. Bonds4

About 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine

2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine (PubChem CID 61370433) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
PubChem CID61370433
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCCCc1cc(Sc2nc3ccc(N)cc3[nH]2)ncn1
InChIInChI=1S/C14H15N5S/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-5-4-9(15)6-12(11)19-14/h4-8H,2-3,15H2,1H3,(H,18,19)
InChIKeyMYAWUCLKBWSUSP-UHFFFAOYSA-N
XLogP3.04
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine (CID 61370433) is 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine is CCCc1cc(Sc2nc3ccc(N)cc3[nH]2)ncn1.
What is the InChIKey of 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine?
The InChIKey is MYAWUCLKBWSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-5-4-9(15)6-12(11)19-14/h4-8H,2-3,15H2,1H3,(H,18,19).
What are the key properties of 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine?
2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine has a molecular weight of 285.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 61370433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).