2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine

C12H13N3S — CID 104808127

IUPAC2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
SMILESCC#CCCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H13N3S/c1-2-3-4-7-16-12-14-10-6-5-9(13)8-11(10)15-12/h5-6,8H,4,7,13H2,1H3,(H,14,15)
InChIKeyKICYMRURVNXGFM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.65
Rot. Bonds3

About 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine

2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine (PubChem CID 104808127) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
PubChem CID104808127
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
SMILESCC#CCCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H13N3S/c1-2-3-4-7-16-12-14-10-6-5-9(13)8-11(10)15-12/h5-6,8H,4,7,13H2,1H3,(H,14,15)
InChIKeyKICYMRURVNXGFM-UHFFFAOYSA-N
XLogP2.65
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 115979966
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65496581
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine (CID 104808127) is 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine is CC#CCCSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine?
The InChIKey is KICYMRURVNXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-3-4-7-16-12-14-10-6-5-9(13)8-11(10)15-12/h5-6,8H,4,7,13H2,1H3,(H,14,15).
What are the key properties of 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine?
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine has a molecular weight of 231.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 104808127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).