N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine

C14H18BrN5S — CID 63804436

IUPACN-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18BrN5S/c1-2-7-16-9-10-3-4-11(15)8-13(10)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,12,16H,2,5-7,9H2,1H3
InChIKeyCVNCCWTYIVGAOA-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.42
Rot. Bonds7

About N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63804436) has the molecular formula C14H18BrN5S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63804436
Molecular FormulaC14H18BrN5S
Molecular Weight368.30 g/mol
Exact Mass367.05
IUPAC NameN-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18BrN5S/c1-2-7-16-9-10-3-4-11(15)8-13(10)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,12,16H,2,5-7,9H2,1H3
InChIKeyCVNCCWTYIVGAOA-UHFFFAOYSA-N
XLogP3.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 114864109
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63818099
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
CID 63818433
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63804432
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine (CID 63804436) is N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1nnnn1C1CC1.
What is the InChIKey of N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is CVNCCWTYIVGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5S/c1-2-7-16-9-10-3-4-11(15)8-13(10)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,12,16H,2,5-7,9H2,1H3.
What are the key properties of N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 368.30 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63804436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).