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

C23H30N2O3S — CID 4950091

IUPACN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)13-14-27-20-11-7-19(8-12-20)24-23(29)25-22(26)18-5-9-21(10-6-18)28-15-17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26,29)
InChIKeyZUNFRBMFAXKDIT-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.27
Rot. Bonds9

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

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 4950091) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID4950091
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)13-14-27-20-11-7-19(8-12-20)24-23(29)25-22(26)18-5-9-21(10-6-18)28-15-17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26,29)
InChIKeyZUNFRBMFAXKDIT-UHFFFAOYSA-N
XLogP5.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.27
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

4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 4950091) is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)CCOc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is ZUNFRBMFAXKDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)13-14-27-20-11-7-19(8-12-20)24-23(29)25-22(26)18-5-9-21(10-6-18)28-15-17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26,29).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 414.57 g/mol, XLogP of 5.27, 9 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]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4950091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).