N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

C29H25Cl2N3O3S — CID 21170409

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2)cc1
InChIInChI=1S/C29H25Cl2N3O3S/c1-29(2,3)18-9-7-17(8-10-18)26(35)32-20-5-4-6-21(16-20)33-28(38)34-27(36)25-14-13-24(37-25)22-15-19(30)11-12-23(22)31/h4-16H,1-3H3,(H,32,35)(H2,33,34,36,38)
InChIKeyUXRCRYOJGHURCO-UHFFFAOYSA-N
MW566.51 g/mol
LogP7.93
Rot. Bonds5

About N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 21170409) has the molecular formula C29H25Cl2N3O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
PubChem CID21170409
Molecular FormulaC29H25Cl2N3O3S
Molecular Weight566.51 g/mol
Exact Mass565.10
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2)cc1
InChIInChI=1S/C29H25Cl2N3O3S/c1-29(2,3)18-9-7-17(8-10-18)26(35)32-20-5-4-6-21(16-20)33-28(38)34-27(36)25-14-13-24(37-25)22-15-19(30)11-12-23(22)31/h4-16H,1-3H3,(H,32,35)(H2,33,34,36,38)
InChIKeyUXRCRYOJGHURCO-UHFFFAOYSA-N
XLogP7.93
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzamidophenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 1007757
N-(3-acetylphenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 2892817
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
5-(2,5-dichlorophenyl)-N-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 9091487
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
5-(2,5-dichlorophenyl)-N-[3-(pentanoylamino)phenyl]furan-2-carboxamide
CID 2002810
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 21170409) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)c2)cc1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The InChIKey is UXRCRYOJGHURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3S/c1-29(2,3)18-9-7-17(8-10-18)26(35)32-20-5-4-6-21(16-20)33-28(38)34-27(36)25-14-13-24(37-25)22-15-19(30)11-12-23(22)31/h4-16H,1-3H3,(H,32,35)(H2,33,34,36,38).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 7.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 21170409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).