methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate

C12H17ClN2S — CID 2730508

IUPACmethyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)Nc1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-12(2,3)15-11(16-4)14-10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H,14,15)
InChIKeyDWEWZLMXBLUNEZ-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.27
Rot. Bonds1

About methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate

methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate (PubChem CID 2730508) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate
PubChem CID2730508
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Namemethyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)Nc1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-12(2,3)15-11(16-4)14-10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H,14,15)
InChIKeyDWEWZLMXBLUNEZ-UHFFFAOYSA-N
XLogP4.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.27
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'}

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Related Compounds

N-(2-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2378238
N-(3-Chloro-4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383599
ethyl N'-(2-chlorophenyl)carbamimidothioate
CID 10680179
Mls003115267
CID 317099
N-(3-Chloro-4-fluorophenyl)-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 389115
N~2~-(2-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 732270
propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate
CID 44574696
n-(3-Chlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 280593
N-(2-chlorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2378239
N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2423958
Methyl N-(2-aminoethyl)-N'-(2,6-dichlorophenyl)carbamimidothioate
CID 12635613
methyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate
CID 44390382

Frequently Asked Questions

What is the IUPAC name of methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate?
The IUPAC name of methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate (CID 2730508) is methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate is CS/C(=N\C(C)(C)C)Nc1ccccc1Cl.
What is the InChIKey of methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate?
The InChIKey is DWEWZLMXBLUNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-12(2,3)15-11(16-4)14-10-8-6-5-7-9(10)13/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate?
methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate has a molecular weight of 256.80 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-tert-butyl-N-(2-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 2730508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).