3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

C23H29N3O5S — CID 2900041

IUPAC3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O5S/c1-5-20(27)24-16-9-11-17(12-10-16)25-23(32)26-22(28)15-13-18(29-6-2)21(31-8-4)19(14-15)30-7-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,32)
InChIKeyLQFCUKGHCZUGQB-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.36
Rot. Bonds10

About 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 2900041) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID2900041
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O5S/c1-5-20(27)24-16-9-11-17(12-10-16)25-23(32)26-22(28)15-13-18(29-6-2)21(31-8-4)19(14-15)30-7-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,32)
InChIKeyLQFCUKGHCZUGQB-UHFFFAOYSA-N
XLogP4.36
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.36
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

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
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-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
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 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 2900041) is 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is LQFCUKGHCZUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-5-20(27)24-16-9-11-17(12-10-16)25-23(32)26-22(28)15-13-18(29-6-2)21(31-8-4)19(14-15)30-7-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,32).
What are the key properties of 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2900041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).