4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

C23H29N3O3S — CID 3775032

IUPAC4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)C(C)C
InChIInChI=1S/C23H29N3O3S/c1-14(2)20(27)25-18-12-11-17(13-19(18)29-6)24-22(30)26-21(28)15-7-9-16(10-8-15)23(3,4)5/h7-14H,1-6H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPNTOMGMDRXNANC-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.71
Rot. Bonds5

About 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 3775032) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID3775032
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)C(C)C
InChIInChI=1S/C23H29N3O3S/c1-14(2)20(27)25-18-12-11-17(13-19(18)29-6)24-22(30)26-21(28)15-7-9-16(10-8-15)23(3,4)5/h7-14H,1-6H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPNTOMGMDRXNANC-UHFFFAOYSA-N
XLogP4.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.71
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

4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[4-(2,2-diphenylpropanoylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 1248582
N-[2-methoxy-4-[(2,2,2-trichloroacetyl)amino]phenyl]-2-methylpropanamide
CID 1298914
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115574
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methyl-2-phenoxypropanamide
CID 30309174
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 3775032) is 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)C(C)C.
What is the InChIKey of 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is PNTOMGMDRXNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14(2)20(27)25-18-12-11-17(13-19(18)29-6)24-22(30)26-21(28)15-7-9-16(10-8-15)23(3,4)5/h7-14H,1-6H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3775032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).