N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide

C27H36N2O3S — CID 17137899

IUPACN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1
InChIInChI=1S/C27H36N2O3S/c1-20(2)15-17-32-25-10-6-9-22(19-25)26(30)29-27(33)28-23-11-13-24(14-12-23)31-18-16-21-7-4-3-5-8-21/h6,9-14,19-21H,3-5,7-8,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeyFTQRXBJRDWQDMC-UHFFFAOYSA-N
MW468.66 g/mol
LogP6.59
Rot. Bonds10

About N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 17137899) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID17137899
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1
InChIInChI=1S/C27H36N2O3S/c1-20(2)15-17-32-25-10-6-9-22(19-25)26(30)29-27(33)28-23-11-13-24(14-12-23)31-18-16-21-7-4-3-5-8-21/h6,9-14,19-21H,3-5,7-8,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeyFTQRXBJRDWQDMC-UHFFFAOYSA-N
XLogP6.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 17137899) is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1.
What is the InChIKey of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is FTQRXBJRDWQDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-20(2)15-17-32-25-10-6-9-22(19-25)26(30)29-27(33)28-23-11-13-24(14-12-23)31-18-16-21-7-4-3-5-8-21/h6,9-14,19-21H,3-5,7-8,15-18H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 468.66 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17137899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).