3-amino-4-(thian-4-ylmethylamino)benzonitrile

C13H17N3S — CID 113487266

IUPAC3-amino-4-(thian-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)c(N)c1
InChIInChI=1S/C13H17N3S/c14-8-11-1-2-13(12(15)7-11)16-9-10-3-5-17-6-4-10/h1-2,7,10,16H,3-6,9,15H2
InChIKeyUKERMQRDWMOUMZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.70
Rot. Bonds3

About 3-amino-4-(thian-4-ylmethylamino)benzonitrile

3-amino-4-(thian-4-ylmethylamino)benzonitrile (PubChem CID 113487266) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-amino-4-(thian-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(thian-4-ylmethylamino)benzonitrile
PubChem CID113487266
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-amino-4-(thian-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)c(N)c1
InChIInChI=1S/C13H17N3S/c14-8-11-1-2-13(12(15)7-11)16-9-10-3-5-17-6-4-10/h1-2,7,10,16H,3-6,9,15H2
InChIKeyUKERMQRDWMOUMZ-UHFFFAOYSA-N
XLogP2.70
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.70
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-(thiolan-2-ylmethylamino)benzonitrile
CID 80585174
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(thian-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(thian-4-ylmethylamino)benzonitrile (CID 113487266) is 3-amino-4-(thian-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(thian-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(thian-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCSCC2)c(N)c1.
What is the InChIKey of 3-amino-4-(thian-4-ylmethylamino)benzonitrile?
The InChIKey is UKERMQRDWMOUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-8-11-1-2-13(12(15)7-11)16-9-10-3-5-17-6-4-10/h1-2,7,10,16H,3-6,9,15H2.
What are the key properties of 3-amino-4-(thian-4-ylmethylamino)benzonitrile?
3-amino-4-(thian-4-ylmethylamino)benzonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(thian-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 113487266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).