methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate

C17H24N2O2S — CID 943661

IUPACmethyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-21-16(20)12-13-8-10-15(11-9-13)19-17(22)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,18,19,22)
InChIKeyUXNUDCIRLPVKSW-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate (PubChem CID 943661) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
PubChem CID943661
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-21-16(20)12-13-8-10-15(11-9-13)19-17(22)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,18,19,22)
InChIKeyUXNUDCIRLPVKSW-UHFFFAOYSA-N
XLogP3.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cycloheptyl-3-phenylthiourea
CID 4085620
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate (CID 943661) is methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NC2CCCCCC2)cc1.
What is the InChIKey of methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate?
The InChIKey is UXNUDCIRLPVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-21-16(20)12-13-8-10-15(11-9-13)19-17(22)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,18,19,22).
What are the key properties of methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate has a molecular weight of 320.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 943661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).