N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide

C34H36N4O3S — CID 4951003

IUPACN-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N4O3S/c1-2-3-4-5-11-24-41-29-22-16-25(17-23-29)32(39)38-34(42)37-31-15-10-9-14-30(31)33(40)36-28-20-18-27(19-21-28)35-26-12-7-6-8-13-26/h6-10,12-23,35H,2-5,11,24H2,1H3,(H,36,40)(H2,37,38,39,42)
InChIKeyVGBHCUSDZCFGKJ-UHFFFAOYSA-N
MW580.75 g/mol
LogP8.16
Rot. Bonds13

About N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide

N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4951003) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4951003
Molecular FormulaC34H36N4O3S
Molecular Weight580.75 g/mol
Exact Mass580.25
IUPAC NameN-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N4O3S/c1-2-3-4-5-11-24-41-29-22-16-25(17-23-29)32(39)38-34(42)37-31-15-10-9-14-30(31)33(40)36-28-20-18-27(19-21-28)35-26-12-7-6-8-13-26/h6-10,12-23,35H,2-5,11,24H2,1H3,(H,36,40)(H2,37,38,39,42)
InChIKeyVGBHCUSDZCFGKJ-UHFFFAOYSA-N
XLogP8.16
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide (CID 4951003) is N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is VGBHCUSDZCFGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-2-3-4-5-11-24-41-29-22-16-25(17-23-29)32(39)38-34(42)37-31-15-10-9-14-30(31)33(40)36-28-20-18-27(19-21-28)35-26-12-7-6-8-13-26/h6-10,12-23,35H,2-5,11,24H2,1H3,(H,36,40)(H2,37,38,39,42).
What are the key properties of N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 580.75 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4951003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).