N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

C20H18ClFN4O3S — CID 2062475

IUPACN-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c21-15-3-1-2-4-16(15)23-17(27)11-12-19(29)25-26-20(30)24-18(28)10-7-13-5-8-14(22)9-6-13/h1-10H,11-12H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b10-7+
InChIKeyVHDJCFGNWPQDKJ-JXMROGBWSA-N
MW448.91 g/mol
LogP2.93
Rot. Bonds6

About N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (PubChem CID 2062475) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
PubChem CID2062475
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC NameN-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c21-15-3-1-2-4-16(15)23-17(27)11-12-19(29)25-26-20(30)24-18(28)10-7-13-5-8-14(22)9-6-13/h1-10H,11-12H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b10-7+
InChIKeyVHDJCFGNWPQDKJ-JXMROGBWSA-N
XLogP2.93
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
N-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 875066
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
N-(2-chlorophenyl)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutanamide
CID 5229522
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (CID 2062475) is N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is VHDJCFGNWPQDKJ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c21-15-3-1-2-4-16(15)23-17(27)11-12-19(29)25-26-20(30)24-18(28)10-7-13-5-8-14(22)9-6-13/h1-10H,11-12H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b10-7+.
What are the key properties of N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 448.91 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 2062475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).