2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

C14H13BrN2S — CID 107276079

IUPAC2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3
InChIKeyVWGZCKWDDRMVPI-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (PubChem CID 107276079) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
PubChem CID107276079
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3
InChIKeyVWGZCKWDDRMVPI-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
CID 107788231
2-amino-5-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61475795
3-amino-2-(1-thiophen-3-ylpropan-2-ylamino)pyridine-4-carbonitrile
CID 82817299
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
6-methyl-N-(1-thiophen-3-ylpropan-2-yl)pyridin-3-amine
CID 115921558
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107276062
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (CID 107276079) is 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is CC(Cc1ccsc1)Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The InChIKey is VWGZCKWDDRMVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3.
What are the key properties of 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).