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

C8H12ClN3S2 — CID 22450511

IUPACmethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\SC)N(C)Cc1cnc(Cl)s1
InChIInChI=1S/C8H12ClN3S2/c1-10-8(13-3)12(2)5-6-4-11-7(9)14-6/h4H,5H2,1-3H3/b10-8-
InChIKeyGIKAIJYYKFIRIS-NTMALXAHSA-N
MW249.79 g/mol
LogP2.58
Rot. Bonds2

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

methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate (PubChem CID 22450511) has the molecular formula C8H12ClN3S2 and a molecular weight of 249.79 g/mol. Its IUPAC name is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate
PubChem CID22450511
Molecular FormulaC8H12ClN3S2
Molecular Weight249.79 g/mol
Exact Mass249.02
IUPAC Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\SC)N(C)Cc1cnc(Cl)s1
InChIInChI=1S/C8H12ClN3S2/c1-10-8(13-3)12(2)5-6-4-11-7(9)14-6/h4H,5H2,1-3H3/b10-8-
InChIKeyGIKAIJYYKFIRIS-NTMALXAHSA-N
XLogP2.58
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.79
LogP ≤ 52.58
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,N'-dimethylcarbamimidothioate?
The IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate (CID 22450511) is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate?
The canonical SMILES for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate is C/N=C(\SC)N(C)Cc1cnc(Cl)s1.
What is the InChIKey of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate?
The InChIKey is GIKAIJYYKFIRIS-NTMALXAHSA-N. The full InChI is InChI=1S/C8H12ClN3S2/c1-10-8(13-3)12(2)5-6-4-11-7(9)14-6/h4H,5H2,1-3H3/b10-8-.
What are the key properties of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate?
methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N'-dimethylcarbamimidothioate has a molecular weight of 249.79 g/mol, XLogP of 2.58, 2 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,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 22450511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).