methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate

C25H24N2O4S — CID 17175711

IUPACmethyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H24N2O4S/c1-30-24(29)20-11-5-10-19(17-20)23(28)27-25(32)26-21-12-14-22(15-13-21)31-16-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-15,17H,6,9,16H2,1H3,(H2,26,27,28,32)
InChIKeyKABHDXIWKQMJCB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.61
Rot. Bonds8

About methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17175711) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17175711
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Namemethyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C25H24N2O4S/c1-30-24(29)20-11-5-10-19(17-20)23(28)27-25(32)26-21-12-14-22(15-13-21)31-16-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-15,17H,6,9,16H2,1H3,(H2,26,27,28,32)
InChIKeyKABHDXIWKQMJCB-UHFFFAOYSA-N
XLogP4.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate (CID 17175711) is methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is KABHDXIWKQMJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-30-24(29)20-11-5-10-19(17-20)23(28)27-25(32)26-21-12-14-22(15-13-21)31-16-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-15,17H,6,9,16H2,1H3,(H2,26,27,28,32).
What are the key properties of methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 448.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).