N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide

C21H25N3O3S — CID 53371646

IUPACN-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(C)=O
InChIInChI=1S/C21H25N3O3S/c1-13(25)22-17-11-10-16(12-18(17)27-5)23-20(28)24-19(26)14-6-8-15(9-7-14)21(2,3)4/h6-12H,1-5H3,(H,22,25)(H2,23,24,26,28)
InChIKeyUETYREJCFPOKDG-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.08
Rot. Bonds4

About N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 53371646) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID53371646
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(C)=O
InChIInChI=1S/C21H25N3O3S/c1-13(25)22-17-11-10-16(12-18(17)27-5)23-20(28)24-19(26)14-6-8-15(9-7-14)21(2,3)4/h6-12H,1-5H3,(H,22,25)(H2,23,24,26,28)
InChIKeyUETYREJCFPOKDG-UHFFFAOYSA-N
XLogP4.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.08
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

Benzamide, N-(4-amino-2,5-diethoxyphenyl)-
CID 67108
Fast Blue RR
CID 93116
Fast Violet B
CID 66830
4-Benzoylamino-2,5-dimethoxyaniline
CID 80442
N-(2,5-dimethoxyphenyl)-4-methylbenzamide
CID 531831
N-(3-methoxyphenyl)biphenyl-4-carboxamide
CID 721917
N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]-2-chlorobenzamide
CID 2174562
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxy-phenyl]benzamide
CID 5272234
N-[2-ethoxy-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 9955646
4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 53372688
4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxy-phenyl]carbamothioyl]benzamide
CID 70686100
N-{[(3-Methoxyphenyl)imino](sulfanyl)methyl}benzenecarboximidic acid
CID 696323

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide (CID 53371646) is N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(C)=O.
What is the InChIKey of N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is UETYREJCFPOKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(25)22-17-11-10-16(12-18(17)27-5)23-20(28)24-19(26)14-6-8-15(9-7-14)21(2,3)4/h6-12H,1-5H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 53371646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).