N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C30H34N2O4S — CID 17137888

IUPACN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C30H34N2O4S/c33-29(24-11-15-27(16-12-24)36-22-21-35-26-9-5-2-6-10-26)32-30(37)31-25-13-17-28(18-14-25)34-20-19-23-7-3-1-4-8-23/h2,5-6,9-18,23H,1,3-4,7-8,19-22H2,(H2,31,32,33,37)
InChIKeyMKIPDESGBRVOHD-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.62
Rot. Bonds11

About N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 17137888) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID17137888
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C30H34N2O4S/c33-29(24-11-15-27(16-12-24)36-22-21-35-26-9-5-2-6-10-26)32-30(37)31-25-13-17-28(18-14-25)34-20-19-23-7-3-1-4-8-23/h2,5-6,9-18,23H,1,3-4,7-8,19-22H2,(H2,31,32,33,37)
InChIKeyMKIPDESGBRVOHD-UHFFFAOYSA-N
XLogP6.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.62
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

methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
2-bromo-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137849
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]furan-2-carboxamide
CID 17137830
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 28587936
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 17137888) is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(OCCC2CCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is MKIPDESGBRVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c33-29(24-11-15-27(16-12-24)36-22-21-35-26-9-5-2-6-10-26)32-30(37)31-25-13-17-28(18-14-25)34-20-19-23-7-3-1-4-8-23/h2,5-6,9-18,23H,1,3-4,7-8,19-22H2,(H2,31,32,33,37).
What are the key properties of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 518.68 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 17137888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).