methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate

C9H14ClN3S2 — CID 22450326

IUPACmethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate
SMILESCCN(Cc1cnc(Cl)s1)/C(=N/C)SC
InChIInChI=1S/C9H14ClN3S2/c1-4-13(9(11-2)14-3)6-7-5-12-8(10)15-7/h5H,4,6H2,1-3H3/b11-9-
InChIKeyCICBELOLHPKTST-LUAWRHEFSA-N
MW263.82 g/mol
LogP2.97
Rot. Bonds3

About methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate

methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate (PubChem CID 22450326) has the molecular formula C9H14ClN3S2 and a molecular weight of 263.82 g/mol. Its IUPAC name is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate
PubChem CID22450326
Molecular FormulaC9H14ClN3S2
Molecular Weight263.82 g/mol
Exact Mass263.03
IUPAC Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate
SMILESCCN(Cc1cnc(Cl)s1)/C(=N/C)SC
InChIInChI=1S/C9H14ClN3S2/c1-4-13(9(11-2)14-3)6-7-5-12-8(10)15-7/h5H,4,6H2,1-3H3/b11-9-
InChIKeyCICBELOLHPKTST-LUAWRHEFSA-N
XLogP2.97
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.82
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate (CID 22450326) is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate is CCN(Cc1cnc(Cl)s1)/C(=N/C)SC.
What is the InChIKey of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate?
The InChIKey is CICBELOLHPKTST-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H14ClN3S2/c1-4-13(9(11-2)14-3)6-7-5-12-8(10)15-7/h5H,4,6H2,1-3H3/b11-9-.
What are the key properties of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate?
methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate has a molecular weight of 263.82 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 22450326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).