N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H32N2O3S — CID 17137887

IUPACN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)30-23-12-8-20(9-13-23)24(28)27-25(31)26-21-10-14-22(15-11-21)29-17-16-19-6-4-3-5-7-19/h8-15,18-19H,3-7,16-17H2,1-2H3,(H2,26,27,28,31)
InChIKeyVRUCCECYUUMFAD-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.95
Rot. Bonds8

About N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17137887) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17137887
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)30-23-12-8-20(9-13-23)24(28)27-25(31)26-21-10-14-22(15-11-21)29-17-16-19-6-4-3-5-7-19/h8-15,18-19H,3-7,16-17H2,1-2H3,(H2,26,27,28,31)
InChIKeyVRUCCECYUUMFAD-UHFFFAOYSA-N
XLogP5.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.95
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

methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
N-[4-(2-cyclohexylethoxy)phenyl]-4-propan-2-ylbenzamide
CID 17177481
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17137887) is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)cc1.
What is the InChIKey of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is VRUCCECYUUMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18(2)30-23-12-8-20(9-13-23)24(28)27-25(31)26-21-10-14-22(15-11-21)29-17-16-19-6-4-3-5-7-19/h8-15,18-19H,3-7,16-17H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 440.61 g/mol, XLogP of 5.95, 8 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]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).