methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate

C14H17ClN2S — CID 622217

IUPACmethyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate
SMILESC#CC(C)(C)/N=C(/Nc1c(C)cccc1Cl)SC
InChIInChI=1S/C14H17ClN2S/c1-6-14(3,4)17-13(18-5)16-12-10(2)8-7-9-11(12)15/h1,7-9H,2-5H3,(H,16,17)
InChIKeyDTAMNVNJLCJHLN-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.19
Rot. Bonds2

About methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate

methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate (PubChem CID 622217) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate
PubChem CID622217
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Namemethyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate
SMILESC#CC(C)(C)/N=C(/Nc1c(C)cccc1Cl)SC
InChIInChI=1S/C14H17ClN2S/c1-6-14(3,4)17-13(18-5)16-12-10(2)8-7-9-11(12)15/h1,7-9H,2-5H3,(H,16,17)
InChIKeyDTAMNVNJLCJHLN-UHFFFAOYSA-N
XLogP4.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate?
The IUPAC name of methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate (CID 622217) is methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate is C#CC(C)(C)/N=C(/Nc1c(C)cccc1Cl)SC.
What is the InChIKey of methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate?
The InChIKey is DTAMNVNJLCJHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-6-14(3,4)17-13(18-5)16-12-10(2)8-7-9-11(12)15/h1,7-9H,2-5H3,(H,16,17).
What are the key properties of methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate?
methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate has a molecular weight of 280.82 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-chloro-6-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate is sourced from PubChem (CID 622217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).