O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate

C14H17Cl2NOS — CID 27101870

IUPACO-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate
SMILESS=C(NC1CCCCC1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NOS/c15-11-7-6-10(13(16)8-11)9-18-14(19)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,19)
InChIKeyMGXKUZUNHWKTDQ-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.72
Rot. Bonds3

About O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate

O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate (PubChem CID 27101870) has the molecular formula C14H17Cl2NOS and a molecular weight of 318.27 g/mol. Its IUPAC name is O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameO-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate
PubChem CID27101870
Molecular FormulaC14H17Cl2NOS
Molecular Weight318.27 g/mol
Exact Mass317.04
IUPAC NameO-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate
SMILESS=C(NC1CCCCC1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NOS/c15-11-7-6-10(13(16)8-11)9-18-14(19)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,19)
InChIKeyMGXKUZUNHWKTDQ-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichlorophenyl)methyl cyclobutanecarboxylate
CID 2374200
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723073
N-cycloheptyl-2-[(S)-(2,4-dichlorophenyl)methylsulfinyl]acetamide
CID 39991988
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720065
1-amino-3-cyclopentyl-2-[2-(2,4-dichlorophenyl)ethyl]guanidine
CID 116512213
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331493
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
(2,4-dichlorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792376
N-cyclohexyl-2-[3-(2,4-dichlorophenyl)propanoylamino]benzamide
CID 100606317
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
3-[acetyl-[2-(2,4-dichlorophenyl)ethyl]amino]-N-cycloheptylpropanamide
CID 113123314
1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347

Frequently Asked Questions

What is the IUPAC name of O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate?
The IUPAC name of O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate (CID 27101870) is O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate.
What is the SMILES notation for O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate?
The canonical SMILES for O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate is S=C(NC1CCCCC1)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate?
The InChIKey is MGXKUZUNHWKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NOS/c15-11-7-6-10(13(16)8-11)9-18-14(19)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,19).
What are the key properties of O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate?
O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate has a molecular weight of 318.27 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2,4-dichlorophenyl)methyl] N-cyclohexylcarbamothioate is sourced from PubChem (CID 27101870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).