cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate

C14H18ClN3OS — CID 134110622

IUPACcyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate
SMILESCN(C)/C(=N\C(=O)Nc1cccc(Cl)c1)SCC1CC1
InChIInChI=1S/C14H18ClN3OS/c1-18(2)14(20-9-10-6-7-10)17-13(19)16-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)/b17-14+
InChIKeyQJSKOXUGJJAQBF-SAPNQHFASA-N
MW311.84 g/mol
LogP3.93
Rot. Bonds3

About cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate

cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate (PubChem CID 134110622) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Namecyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate
PubChem CID134110622
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Namecyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate
SMILESCN(C)/C(=N\C(=O)Nc1cccc(Cl)c1)SCC1CC1
InChIInChI=1S/C14H18ClN3OS/c1-18(2)14(20-9-10-6-7-10)17-13(19)16-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)/b17-14+
InChIKeyQJSKOXUGJJAQBF-SAPNQHFASA-N
XLogP3.93
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.93
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

ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
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CID 109131518

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate?
The IUPAC name of cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate (CID 134110622) is cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate?
The canonical SMILES for cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate is CN(C)/C(=N\C(=O)Nc1cccc(Cl)c1)SCC1CC1.
What is the InChIKey of cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate?
The InChIKey is QJSKOXUGJJAQBF-SAPNQHFASA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-18(2)14(20-9-10-6-7-10)17-13(19)16-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)/b17-14+.
What are the key properties of cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate?
cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate has a molecular weight of 311.84 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N'-[(3-chlorophenyl)carbamoyl]-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 134110622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).