N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide

C22H27N3O5S — CID 2899704

IUPACN-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O5S/c1-5-28-18-12-15(13-19(29-6-2)20(18)30-7-3)21(27)25-22(31)24-17-10-8-16(9-11-17)23-14(4)26/h8-13H,5-7H2,1-4H3,(H,23,26)(H2,24,25,27,31)
InChIKeyKCZWIDOHVCWNCT-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.97
Rot. Bonds9

About N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 2899704) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID2899704
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O5S/c1-5-28-18-12-15(13-19(29-6-2)20(18)30-7-3)21(27)25-22(31)24-17-10-8-16(9-11-17)23-14(4)26/h8-13H,5-7H2,1-4H3,(H,23,26)(H2,24,25,27,31)
InChIKeyKCZWIDOHVCWNCT-UHFFFAOYSA-N
XLogP3.97
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 26798129
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 17109789
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide (CID 2899704) is N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is KCZWIDOHVCWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-28-18-12-15(13-19(29-6-2)20(18)30-7-3)21(27)25-22(31)24-17-10-8-16(9-11-17)23-14(4)26/h8-13H,5-7H2,1-4H3,(H,23,26)(H2,24,25,27,31).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 2899704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).