N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile

C11H17N3S — CID 143199498

IUPACN'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile
SMILESCNCCCN.N#Cc1ccccc1S
InChIInChI=1S/C7H5NS.C4H12N2/c8-5-6-3-1-2-4-7(6)9;1-6-4-2-3-5/h1-4,9H;6H,2-5H2,1H3
InChIKeyVOVKSLXOFGYUFM-UHFFFAOYSA-N
MW223.35 g/mol
LogP1.40
Rot. Bonds3

About N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile

N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile (PubChem CID 143199498) has the molecular formula C11H17N3S and a molecular weight of 223.35 g/mol. Its IUPAC name is N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile.

Molecular Properties

Compound NameN'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile
PubChem CID143199498
Molecular FormulaC11H17N3S
Molecular Weight223.35 g/mol
Exact Mass223.11
IUPAC NameN'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile
SMILESCNCCCN.N#Cc1ccccc1S
InChIInChI=1S/C7H5NS.C4H12N2/c8-5-6-3-1-2-4-7(6)9;1-6-4-2-3-5/h1-4,9H;6H,2-5H2,1H3
InChIKeyVOVKSLXOFGYUFM-UHFFFAOYSA-N
XLogP1.40
TPSA61.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropylamino)benzonitrile
CID 62269856
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171202040
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
N'-[3-[3-[3-(methylamino)propylamino]propylamino]propyl]propane-1,3-diamine
CID 20647748
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191

Frequently Asked Questions

What is the IUPAC name of N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile?
The IUPAC name of N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile (CID 143199498) is N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile.
What is the SMILES notation for N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile?
The canonical SMILES for N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile is CNCCCN.N#Cc1ccccc1S.
What is the InChIKey of N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile?
The InChIKey is VOVKSLXOFGYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C4H12N2/c8-5-6-3-1-2-4-7(6)9;1-6-4-2-3-5/h1-4,9H;6H,2-5H2,1H3.
What are the key properties of N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile?
N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile has a molecular weight of 223.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile is sourced from PubChem (CID 143199498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).