N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide

C23H29N3O3S — CID 54777282

IUPACN-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-9-14-29-21-11-8-7-10-19(21)22(28)26-23(30)25-18-13-12-16(2)20(15-18)24-17(3)27/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyOPSFHVGFFRBQKQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.04
Rot. Bonds9

About N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 54777282) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID54777282
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-9-14-29-21-11-8-7-10-19(21)22(28)26-23(30)25-18-13-12-16(2)20(15-18)24-17(3)27/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyOPSFHVGFFRBQKQ-UHFFFAOYSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46761517
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide (CID 54777282) is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is OPSFHVGFFRBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-5-6-9-14-29-21-11-8-7-10-19(21)22(28)26-23(30)25-18-13-12-16(2)20(15-18)24-17(3)27/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 427.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 54777282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).