N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine

C16H22ClN3S — CID 63808296

IUPACN-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Sc2cccc(Cl)c2CNC(C)(C)C)n(C)n1
InChIInChI=1S/C16H22ClN3S/c1-11-9-15(20(5)19-11)21-14-8-6-7-13(17)12(14)10-18-16(2,3)4/h6-9,18H,10H2,1-5H3
InChIKeyRCVLVHSTOXXTAI-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.42
Rot. Bonds4

About N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine

N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63808296) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
PubChem CID63808296
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Sc2cccc(Cl)c2CNC(C)(C)C)n(C)n1
InChIInChI=1S/C16H22ClN3S/c1-11-9-15(20(5)19-11)21-14-8-6-7-13(17)12(14)10-18-16(2,3)4/h6-9,18H,10H2,1-5H3
InChIKeyRCVLVHSTOXXTAI-UHFFFAOYSA-N
XLogP4.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (CID 63808296) is N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine is Cc1cc(Sc2cccc(Cl)c2CNC(C)(C)C)n(C)n1.
What is the InChIKey of N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RCVLVHSTOXXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-11-9-15(20(5)19-11)21-14-8-6-7-13(17)12(14)10-18-16(2,3)4/h6-9,18H,10H2,1-5H3.
What are the key properties of N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 323.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).