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

C27H30N2O3S — CID 17134750

IUPACN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O3S/c1-20(2)15-17-31-24-13-11-23(12-14-24)28-27(33)29-26(30)22-9-6-10-25(19-22)32-18-16-21-7-4-3-5-8-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeyYYWFDPDXGKIXQY-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.86
Rot. Bonds10

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

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134750) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134750
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O3S/c1-20(2)15-17-31-24-13-11-23(12-14-24)28-27(33)29-26(30)22-9-6-10-25(19-22)32-18-16-21-7-4-3-5-8-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33)
InChIKeyYYWFDPDXGKIXQY-UHFFFAOYSA-N
XLogP5.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.86
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-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[3-(3-methylbutoxy)phenyl]-3-(2-phenylethoxy)benzamide
CID 17134436

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134750) is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is CC(C)CCOc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is YYWFDPDXGKIXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-20(2)15-17-31-24-13-11-23(12-14-24)28-27(33)29-26(30)22-9-6-10-25(19-22)32-18-16-21-7-4-3-5-8-21/h3-14,19-20H,15-18H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).