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

C26H34N2O3S — CID 17150169

IUPAC3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1
InChIInChI=1S/C26H34N2O3S/c1-3-19(2)31-24-11-7-10-21(18-24)25(29)28-26(32)27-22-12-14-23(15-13-22)30-17-16-20-8-5-4-6-9-20/h7,10-15,18-20H,3-6,8-9,16-17H2,1-2H3,(H2,27,28,29,32)
InChIKeyVIBNGGAOOQJELK-UHFFFAOYSA-N
MW454.64 g/mol
LogP6.34
Rot. Bonds9

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

3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17150169) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17150169
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1
InChIInChI=1S/C26H34N2O3S/c1-3-19(2)31-24-11-7-10-21(18-24)25(29)28-26(32)27-22-12-14-23(15-13-22)30-17-16-20-8-5-4-6-9-20/h7,10-15,18-20H,3-6,8-9,16-17H2,1-2H3,(H2,27,28,29,32)
InChIKeyVIBNGGAOOQJELK-UHFFFAOYSA-N
XLogP6.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 56.34
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

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
3,5-dichloro-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17137923
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide (CID 17150169) is 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCC3CCCCC3)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is VIBNGGAOOQJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-3-19(2)31-24-11-7-10-21(18-24)25(29)28-26(32)27-22-12-14-23(15-13-22)30-17-16-20-8-5-4-6-9-20/h7,10-15,18-20H,3-6,8-9,16-17H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17150169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).