4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile

C12H10ClN3S — CID 107807636

IUPAC4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2sccc2N)c(Cl)c1
InChIInChI=1S/C12H10ClN3S/c13-9-5-8(6-14)1-2-11(9)16-7-12-10(15)3-4-17-12/h1-5,16H,7,15H2
InChIKeyQPYPNRMXGJJQAK-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.47
Rot. Bonds3

About 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile

4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile (PubChem CID 107807636) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile
PubChem CID107807636
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2sccc2N)c(Cl)c1
InChIInChI=1S/C12H10ClN3S/c13-9-5-8(6-14)1-2-11(9)16-7-12-10(15)3-4-17-12/h1-5,16H,7,15H2
InChIKeyQPYPNRMXGJJQAK-UHFFFAOYSA-N
XLogP3.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-chloroanilino)methyl]thiophen-3-amine
CID 66384918
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
2-[(2,5-dichloro-4-methylanilino)methyl]thiophen-3-amine
CID 113445815
2-[(4-chloro-2-iodoanilino)methyl]thiophen-3-amine
CID 107632516
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 78916140
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 107572996
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile (CID 107807636) is 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile is N#Cc1ccc(NCc2sccc2N)c(Cl)c1.
What is the InChIKey of 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile?
The InChIKey is QPYPNRMXGJJQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c13-9-5-8(6-14)1-2-11(9)16-7-12-10(15)3-4-17-12/h1-5,16H,7,15H2.
What are the key properties of 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile?
4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).