propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate

C12H17ClN2S — CID 10811982

IUPACpropyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
SMILESCCCS/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-8-16-12(14-2)15-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyAFRDHPNZKPZSOE-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.56
Rot. Bonds4

About propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate

propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate (PubChem CID 10811982) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namepropyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
PubChem CID10811982
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Namepropyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
SMILESCCCS/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-8-16-12(14-2)15-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyAFRDHPNZKPZSOE-UHFFFAOYSA-N
XLogP3.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.56
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-chlorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2996926
N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
N-(2-chlorobenzyl)-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 935473
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73355647
3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73357178
Thiazolamine, 4,5-dihydro-N-((4-chlorophenyl)methyl)-
CID 1214898
2-Thiazoline, 2-((o-chlorobenzyl)amino)-
CID 3055295
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
N-benzyl-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997253
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349595

Frequently Asked Questions

What is the IUPAC name of propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The IUPAC name of propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate (CID 10811982) is propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The canonical SMILES for propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate is CCCS/C(=N\C)NCc1ccc(Cl)cc1.
What is the InChIKey of propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The InChIKey is AFRDHPNZKPZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-8-16-12(14-2)15-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate has a molecular weight of 256.80 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 10811982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).