[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate

C16H17ClN2O2S — CID 1476629

IUPAC[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-11(2)19-16(20)21-10-12-4-3-9-18-15(12)22-14-7-5-13(17)6-8-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyHIGZWKBHRORTJP-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.52
Rot. Bonds5

About [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate

[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate (PubChem CID 1476629) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate
PubChem CID1476629
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-11(2)19-16(20)21-10-12-4-3-9-18-15(12)22-14-7-5-13(17)6-8-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyHIGZWKBHRORTJP-UHFFFAOYSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
CID 3834805
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
CID 133203149
[3-chloro-2-(4-chlorophenyl)sulfanyl-4-pyridinyl]methanamine
CID 107061145
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
[2-(4-tert-butylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 43528979
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 33275524
2-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]pyridine-3-carboxamide
CID 6975832
N-(1-hydroxypropan-2-yl)-2-phenylsulfanylpyridine-3-carboxamide
CID 78856709
1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium
CID 160801795

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate (CID 1476629) is [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate?
The InChIKey is HIGZWKBHRORTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-11(2)19-16(20)21-10-12-4-3-9-18-15(12)22-14-7-5-13(17)6-8-14/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate?
[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate has a molecular weight of 336.84 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 1476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).