(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine

C9H14ClN3S2 — CID 114658031

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
SMILESCn1ncc(Cl)c1C(N)C1CSCCS1
InChIInChI=1S/C9H14ClN3S2/c1-13-9(6(10)4-12-13)8(11)7-5-14-2-3-15-7/h4,7-8H,2-3,5,11H2,1H3
InChIKeyATLACAYEJVTNOA-UHFFFAOYSA-N
MW263.82 g/mol
LogP1.92
Rot. Bonds2

About (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine

(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine (PubChem CID 114658031) has the molecular formula C9H14ClN3S2 and a molecular weight of 263.82 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
PubChem CID114658031
Molecular FormulaC9H14ClN3S2
Molecular Weight263.82 g/mol
Exact Mass263.03
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
SMILESCn1ncc(Cl)c1C(N)C1CSCCS1
InChIInChI=1S/C9H14ClN3S2/c1-13-9(6(10)4-12-13)8(11)7-5-14-2-3-15-7/h4,7-8H,2-3,5,11H2,1H3
InChIKeyATLACAYEJVTNOA-UHFFFAOYSA-N
XLogP1.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.82
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine
CID 114658085
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
1,4-dithian-2-yl-(2-methylpyrazol-3-yl)methanamine
CID 79972695
3-bicyclo[3.1.0]hexanyl-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 105046647
2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658049
(4-chloro-1-methylpyrazol-5-yl)-(oxan-4-yl)methanamine
CID 114654805
(4-chloro-1-methylpyrazol-5-yl)-(thian-2-yl)methanol
CID 114645048
(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444901
2-bicyclo[2.2.1]heptanyl-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 114660323
N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105186032
1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 79973099

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine (CID 114658031) is (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine is Cn1ncc(Cl)c1C(N)C1CSCCS1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine?
The InChIKey is ATLACAYEJVTNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S2/c1-13-9(6(10)4-12-13)8(11)7-5-14-2-3-15-7/h4,7-8H,2-3,5,11H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine?
(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine has a molecular weight of 263.82 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 114658031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).