(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C23H26ClN3O3S — CID 17195925

IUPAC(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(29)26-27-23(31)25-21(28)15-8-17-6-11-19(24)12-7-17/h6-15H,2-5,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-8+
InChIKeyHKLCWUQWTRSVKI-OVCLIPMQSA-N
MW460.00 g/mol
LogP4.65
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 17195925) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID17195925
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(29)26-27-23(31)25-21(28)15-8-17-6-11-19(24)12-7-17/h6-15H,2-5,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-8+
InChIKeyHKLCWUQWTRSVKI-OVCLIPMQSA-N
XLogP4.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 17227698
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 17195925) is (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide is CCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is HKLCWUQWTRSVKI-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-2-3-4-5-16-30-20-13-9-18(10-14-20)22(29)26-27-23(31)25-21(28)15-8-17-6-11-19(24)12-7-17/h6-15H,2-5,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 460.00 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17195925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).