1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine

C14H18BrN5S — CID 63818099

IUPAC1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18BrN5S/c1-2-11(16)7-9-3-4-10(15)8-13(9)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,11-12H,2,5-7,16H2,1H3
InChIKeyFBEISPHGQFCJDE-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine

1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine (PubChem CID 63818099) has the molecular formula C14H18BrN5S and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
PubChem CID63818099
Molecular FormulaC14H18BrN5S
Molecular Weight368.30 g/mol
Exact Mass367.05
IUPAC Name1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C14H18BrN5S/c1-2-11(16)7-9-3-4-10(15)8-13(9)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,11-12H,2,5-7,16H2,1H3
InChIKeyFBEISPHGQFCJDE-UHFFFAOYSA-N
XLogP3.20
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine (CID 63818099) is 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Br)cc1Sc1nnnn1C1CC1.
What is the InChIKey of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
The InChIKey is FBEISPHGQFCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5S/c1-2-11(16)7-9-3-4-10(15)8-13(9)21-14-17-18-19-20(14)12-5-6-12/h3-4,8,11-12H,2,5-7,16H2,1H3.
What are the key properties of 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine?
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine has a molecular weight of 368.30 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 63818099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).