N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide

C25H23Cl2N3O2S — CID 17232551

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
InChIInChI=1S/C25H23Cl2N3O2S/c1-25(2,3)17-9-7-15(8-10-17)22(31)28-20-5-4-6-21(14-20)29-24(33)30-23(32)16-11-18(26)13-19(27)12-16/h4-14H,1-3H3,(H,28,31)(H2,29,30,32,33)
InChIKeyRYESWXWMKDVCET-UHFFFAOYSA-N
MW500.45 g/mol
LogP6.67
Rot. Bonds4

About N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide (PubChem CID 17232551) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
PubChem CID17232551
Molecular FormulaC25H23Cl2N3O2S
Molecular Weight500.45 g/mol
Exact Mass499.09
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
InChIInChI=1S/C25H23Cl2N3O2S/c1-25(2,3)17-9-7-15(8-10-17)22(31)28-20-5-4-6-21(14-20)29-24(33)30-23(32)16-11-18(26)13-19(27)12-16/h4-14H,1-3H3,(H,28,31)(H2,29,30,32,33)
InChIKeyRYESWXWMKDVCET-UHFFFAOYSA-N
XLogP6.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide (CID 17232551) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3)c2)cc1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The InChIKey is RYESWXWMKDVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c1-25(2,3)17-9-7-15(8-10-17)22(31)28-20-5-4-6-21(14-20)29-24(33)30-23(32)16-11-18(26)13-19(27)12-16/h4-14H,1-3H3,(H,28,31)(H2,29,30,32,33).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide has a molecular weight of 500.45 g/mol, XLogP of 6.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide is sourced from PubChem (CID 17232551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).