N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

C13H22ClN3S2 — CID 103346233

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cnn1C)C1CSC(C)C(C)S1
InChIInChI=1S/C13H22ClN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3
InChIKeyMMVVWZAQAIEIKX-UHFFFAOYSA-N
MW319.93 g/mol
LogP3.35
Rot. Bonds4

About N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 103346233) has the molecular formula C13H22ClN3S2 and a molecular weight of 319.93 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID103346233
Molecular FormulaC13H22ClN3S2
Molecular Weight319.93 g/mol
Exact Mass319.09
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cnn1C)C1CSC(C)C(C)S1
InChIInChI=1S/C13H22ClN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3
InChIKeyMMVVWZAQAIEIKX-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121
N-[(4-chloro-1-methylpyrazol-5-yl)-cyclohexylmethyl]ethanamine
CID 114647881
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 103346172
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345692
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
CID 103346179
3-[(5,6-dimethyl-1,4-dithian-2-yl)-(ethylamino)methyl]-5-methylpyridin-2-amine
CID 103346270
2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658049
N-[(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 114660019
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (CID 103346233) is N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1c(Cl)cnn1C)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is MMVVWZAQAIEIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 319.93 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 103346233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).