3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

C25H26N2O3S — CID 4981911

IUPAC3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O3S/c1-18(2)15-16-29-23-10-6-7-19(17-23)24(28)27-25(31)26-20-11-13-22(14-12-20)30-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,31)
InChIKeyWLMCLAJZXOUESU-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.03
Rot. Bonds8

About 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (PubChem CID 4981911) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
PubChem CID4981911
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O3S/c1-18(2)15-16-29-23-10-6-7-19(17-23)24(28)27-25(31)26-20-11-13-22(14-12-20)30-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,31)
InChIKeyWLMCLAJZXOUESU-UHFFFAOYSA-N
XLogP6.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.03
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-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 4981650
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-(3-methylbutoxy)-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4981775
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (CID 4981911) is 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The InChIKey is WLMCLAJZXOUESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-18(2)15-16-29-23-10-6-7-19(17-23)24(28)27-25(31)26-20-11-13-22(14-12-20)30-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide has a molecular weight of 434.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4981911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).