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

C27H29N3O4S — CID 23099208

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)19-11-9-17(10-12-19)24(31)28-20-7-6-8-21(15-20)29-26(35)30-25(32)18-13-22(33-4)16-23(14-18)34-5/h6-16H,1-5H3,(H,28,31)(H2,29,30,32,35)
InChIKeyDTELTHRPBXREFF-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.38
Rot. Bonds6

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

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 23099208) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID23099208
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)19-11-9-17(10-12-19)24(31)28-20-7-6-8-21(15-20)29-26(35)30-25(32)18-13-22(33-4)16-23(14-18)34-5/h6-16H,1-5H3,(H,28,31)(H2,29,30,32,35)
InChIKeyDTELTHRPBXREFF-UHFFFAOYSA-N
XLogP5.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide 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
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1344751
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
4-tert-butyl-N-[3-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 46772125
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 23099208) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is DTELTHRPBXREFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-27(2,3)19-11-9-17(10-12-19)24(31)28-20-7-6-8-21(15-20)29-26(35)30-25(32)18-13-22(33-4)16-23(14-18)34-5/h6-16H,1-5H3,(H,28,31)(H2,29,30,32,35).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 491.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 23099208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).