methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate

C24H28N2O4S — CID 17178646

IUPACmethyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-29-23(28)19-9-7-18(8-10-19)22(27)26-24(31)25-20-11-13-21(14-12-20)30-16-15-17-5-3-2-4-6-17/h7-14,17H,2-6,15-16H2,1H3,(H2,25,26,27,31)
InChIKeyJANBLIAGZAWOEJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.95
Rot. Bonds7

About methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178646) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178646
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namemethyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-29-23(28)19-9-7-18(8-10-19)22(27)26-24(31)25-20-11-13-21(14-12-20)30-16-15-17-5-3-2-4-6-17/h7-14,17H,2-6,15-16H2,1H3,(H2,25,26,27,31)
InChIKeyJANBLIAGZAWOEJ-UHFFFAOYSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate with MolForge

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Related Compounds

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137849
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]furan-2-carboxamide
CID 17137830
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178646) is methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is JANBLIAGZAWOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-29-23(28)19-9-7-18(8-10-19)22(27)26-24(31)25-20-11-13-21(14-12-20)30-16-15-17-5-3-2-4-6-17/h7-14,17H,2-6,15-16H2,1H3,(H2,25,26,27,31).
What are the key properties of methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 440.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).