4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide

C20H24N4O3S — CID 53371778

IUPAC4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(N)=O
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)13-7-5-12(6-8-13)17(25)24-19(28)22-14-9-10-15(23-18(21)26)16(11-14)27-4/h5-11H,1-4H3,(H3,21,23,26)(H2,22,24,25,28)
InChIKeyCDWOGBIEPVGBQO-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.61
Rot. Bonds4

About 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 53371778) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID53371778
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(N)=O
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)13-7-5-12(6-8-13)17(25)24-19(28)22-14-9-10-15(23-18(21)26)16(11-14)27-4/h5-11H,1-4H3,(H3,21,23,26)(H2,22,24,25,28)
InChIKeyCDWOGBIEPVGBQO-UHFFFAOYSA-N
XLogP3.61
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzoylamino-2,5-dimethoxyaniline
CID 80442
N-(2,5-dimethoxyphenyl)-4-methylbenzamide
CID 531831
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
4-Tert-butyl-N-(2-methoxyphenyl)benzamide
CID 667622
N-[4-(acetylamino)-2,5-dimethoxyphenyl]benzamide
CID 807852
N-{2,5-Diethoxy-4-[3-(2-methoxy-phenyl)-thioureido]-phenyl}-2-methyl-benzamide
CID 1172456
N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]-4-methoxybenzamide
CID 1172851

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide (CID 53371778) is 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(N)=O.
What is the InChIKey of 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is CDWOGBIEPVGBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2,3)13-7-5-12(6-8-13)17(25)24-19(28)22-14-9-10-15(23-18(21)26)16(11-14)27-4/h5-11H,1-4H3,(H3,21,23,26)(H2,22,24,25,28).
What are the key properties of 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 400.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 53371778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).