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

C27H29N3O4S — CID 23099206

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)19-12-9-17(10-13-19)24(31)28-20-7-6-8-21(16-20)29-26(35)30-25(32)18-11-14-22(33-4)23(15-18)34-5/h6-16H,1-5H3,(H,28,31)(H2,29,30,32,35)
InChIKeyWAMDKAHWOGELSW-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.38
Rot. Bonds6

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

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 23099206) 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]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID23099206
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)19-12-9-17(10-13-19)24(31)28-20-7-6-8-21(16-20)29-26(35)30-25(32)18-11-14-22(33-4)23(15-18)34-5/h6-16H,1-5H3,(H,28,31)(H2,29,30,32,35)
InChIKeyWAMDKAHWOGELSW-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'}

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Related Compounds

4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 5167403
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 23099206) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is WAMDKAHWOGELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-27(2,3)19-12-9-17(10-13-19)24(31)28-20-7-6-8-21(16-20)29-26(35)30-25(32)18-11-14-22(33-4)23(15-18)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]-3,4-dimethoxybenzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23099206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).