3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile

C16H16BrN3S — CID 103526611

IUPAC3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile
SMILESCN(Cc1cccc(Br)c1)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C16H16BrN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3
InChIKeyIJRRAANUVAKAJZ-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.48
Rot. Bonds4

About 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile

3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile (PubChem CID 103526611) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile
PubChem CID103526611
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile
SMILESCN(Cc1cccc(Br)c1)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C16H16BrN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3
InChIKeyIJRRAANUVAKAJZ-UHFFFAOYSA-N
XLogP4.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-[(3-bromophenyl)methyl]-4-cyclopropyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103361490
3-amino-5-[methyl-[(3-methylphenyl)methyl]amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103418165
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103526608
3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
CID 62683505
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977464
1-N-[(3-bromophenyl)methyl]-2-cyclopropyl-1-N-methylpropane-1,2-diamine
CID 61416171
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
CID 103509183
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
3-amino-4-cyclopropyl-5-methylsulfanylthiophene-2-carbonitrile
CID 103526708
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile (CID 103526611) is 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile is CN(Cc1cccc(Br)c1)c1sc(C#N)c(N)c1C1CC1.
What is the InChIKey of 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile?
The InChIKey is IJRRAANUVAKAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3.
What are the key properties of 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile?
3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile has a molecular weight of 362.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3-bromophenyl)methyl-methylamino]-4-cyclopropylthiophene-2-carbonitrile is sourced from PubChem (CID 103526611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).