2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine

C13H20N4S — CID 61358076

IUPAC2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCN(CC)CCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H20N4S/c1-3-17(4-2)7-8-18-13-15-11-6-5-10(14)9-12(11)16-13/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyMKQYMQLAXMQHOW-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine

2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 61358076) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID61358076
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCN(CC)CCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H20N4S/c1-3-17(4-2)7-8-18-13-15-11-6-5-10(14)9-12(11)16-13/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyMKQYMQLAXMQHOW-UHFFFAOYSA-N
XLogP2.58
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 64777268
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine (CID 61358076) is 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine is CCN(CC)CCSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is MKQYMQLAXMQHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-3-17(4-2)7-8-18-13-15-11-6-5-10(14)9-12(11)16-13/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine?
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 264.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 61358076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).