3-amino-4-(thiolan-2-ylmethylamino)benzonitrile

C12H15N3S — CID 80585174

IUPAC3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCS2)c(N)c1
InChIInChI=1S/C12H15N3S/c13-7-9-3-4-12(11(14)6-9)15-8-10-2-1-5-16-10/h3-4,6,10,15H,1-2,5,8,14H2
InChIKeyORUHZYLIJCMAPC-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile

3-amino-4-(thiolan-2-ylmethylamino)benzonitrile (PubChem CID 80585174) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
PubChem CID80585174
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCS2)c(N)c1
InChIInChI=1S/C12H15N3S/c13-7-9-3-4-12(11(14)6-9)15-8-10-2-1-5-16-10/h3-4,6,10,15H,1-2,5,8,14H2
InChIKeyORUHZYLIJCMAPC-UHFFFAOYSA-N
XLogP2.45
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.45
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

3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
CID 102816929
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 80585168
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
2-chloro-6-(thian-2-ylmethylamino)benzonitrile
CID 80601183
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
CID 113385606
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile (CID 80585174) is 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCCS2)c(N)c1.
What is the InChIKey of 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile?
The InChIKey is ORUHZYLIJCMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-7-9-3-4-12(11(14)6-9)15-8-10-2-1-5-16-10/h3-4,6,10,15H,1-2,5,8,14H2.
What are the key properties of 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile?
3-amino-4-(thiolan-2-ylmethylamino)benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(thiolan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 80585174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).