N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

C32H32N4O3S — CID 4944648

IUPACN-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H32N4O3S/c1-22(2)20-21-39-29-15-9-7-13-27(29)31(38)36-32(40)35-28-14-8-6-12-26(28)30(37)34-25-18-16-24(17-19-25)33-23-10-4-3-5-11-23/h3-19,22,33H,20-21H2,1-2H3,(H,34,37)(H2,35,36,38,40)
InChIKeyNDTNLMBWGHITJA-UHFFFAOYSA-N
MW552.70 g/mol
LogP7.23
Rot. Bonds10

About N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4944648) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4944648
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC NameN-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H32N4O3S/c1-22(2)20-21-39-29-15-9-7-13-27(29)31(38)36-32(40)35-28-14-8-6-12-26(28)30(37)34-25-18-16-24(17-19-25)33-23-10-4-3-5-11-23/h3-19,22,33H,20-21H2,1-2H3,(H,34,37)(H2,35,36,38,40)
InChIKeyNDTNLMBWGHITJA-UHFFFAOYSA-N
XLogP7.23
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944408
N-(4-benzamidophenyl)-2-(3-methylbutoxy)benzamide
CID 17235412
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (CID 4944648) is N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is NDTNLMBWGHITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-22(2)20-21-39-29-15-9-7-13-27(29)31(38)36-32(40)35-28-14-8-6-12-26(28)30(37)34-25-18-16-24(17-19-25)33-23-10-4-3-5-11-23/h3-19,22,33H,20-21H2,1-2H3,(H,34,37)(H2,35,36,38,40).
What are the key properties of N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 552.70 g/mol, XLogP of 7.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4944648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).