N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine

C10H14N4S — CID 167274409

IUPACN-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine
SMILESCSNCCNc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H14N4S/c1-15-14-5-4-11-8-2-3-9-10(6-8)13-7-12-9/h2-3,6-7,11,14H,4-5H2,1H3,(H,12,13)
InChIKeyHPJQISMDGQNPDH-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.84
Rot. Bonds5

About N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine

N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine (PubChem CID 167274409) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine
PubChem CID167274409
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC NameN-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine
SMILESCSNCCNc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H14N4S/c1-15-14-5-4-11-8-2-3-9-10(6-8)13-7-12-9/h2-3,6-7,11,14H,4-5H2,1H3,(H,12,13)
InChIKeyHPJQISMDGQNPDH-UHFFFAOYSA-N
XLogP1.84
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-3H-benzimidazol-5-amine
CID 67445159
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
CID 115219744
N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine
CID 86579992
1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
N-[3-(2-methoxyphenyl)prop-2-enyl]-3H-benzimidazol-5-amine
CID 141364452
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine?
The IUPAC name of N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine (CID 167274409) is N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine is CSNCCNc1ccc2nc[nH]c2c1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine?
The InChIKey is HPJQISMDGQNPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-15-14-5-4-11-8-2-3-9-10(6-8)13-7-12-9/h2-3,6-7,11,14H,4-5H2,1H3,(H,12,13).
What are the key properties of N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine?
N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine has a molecular weight of 222.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-N'-methylsulfanylethane-1,2-diamine is sourced from PubChem (CID 167274409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).