3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

C13H12BrN3S — CID 107791789

IUPAC3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2=NCC(C3CC3)S2)c(Br)c1
InChIInChI=1S/C13H12BrN3S/c14-10-5-8(6-15)1-4-11(10)17-13-16-7-12(18-13)9-2-3-9/h1,4-5,9,12H,2-3,7H2,(H,16,17)
InChIKeyDCFZRURLRDPVND-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.61
Rot. Bonds2

About 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 107791789) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID107791789
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2=NCC(C3CC3)S2)c(Br)c1
InChIInChI=1S/C13H12BrN3S/c14-10-5-8(6-15)1-4-11(10)17-13-16-7-12(18-13)9-2-3-9/h1,4-5,9,12H,2-3,7H2,(H,16,17)
InChIKeyDCFZRURLRDPVND-UHFFFAOYSA-N
XLogP3.61
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 106285807
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
N-(4-bromophenyl)-5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-amine
CID 63296241
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
5-cyclopropyl-N-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63296192
5-cyclopropyl-N-(3-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63296653
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
5-cyclopropyl-N-(2-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63296331
N-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-amine
CID 63296598
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 107791789) is 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is N#Cc1ccc(NC2=NCC(C3CC3)S2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is DCFZRURLRDPVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-10-5-8(6-15)1-4-11(10)17-13-16-7-12(18-13)9-2-3-9/h1,4-5,9,12H,2-3,7H2,(H,16,17).
What are the key properties of 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107791789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).