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

C14H18BrN3S — CID 63812720

IUPACN-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1Sc1cnn(C)c1
InChIInChI=1S/C14H18BrN3S/c1-10(2)16-7-11-4-5-12(15)6-14(11)19-13-8-17-18(3)9-13/h4-6,8-10,16H,7H2,1-3H3
InChIKeyYYQKLQMWQJBIGI-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.83
Rot. Bonds5

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

N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 63812720) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID63812720
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC NameN-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1Sc1cnn(C)c1
InChIInChI=1S/C14H18BrN3S/c1-10(2)16-7-11-4-5-12(15)6-14(11)19-13-8-17-18(3)9-13/h4-6,8-10,16H,7H2,1-3H3
InChIKeyYYQKLQMWQJBIGI-UHFFFAOYSA-N
XLogP3.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 65342219
1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 82973683
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 114893842
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81159409
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55240774
N-[[4-bromo-2-(4-methylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 60872941
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280393
1-(4-bromo-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63805212
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296
1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine
CID 114866413
N-ethyl-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 61385255

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine (CID 63812720) is N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Br)cc1Sc1cnn(C)c1.
What is the InChIKey of N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is YYQKLQMWQJBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-10(2)16-7-11-4-5-12(15)6-14(11)19-13-8-17-18(3)9-13/h4-6,8-10,16H,7H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 340.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63812720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).