(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

C23H24ClN3O2S — CID 17195744

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c1-16-12-14-27(15-13-16)22(29)19-4-2-3-5-20(19)25-23(30)26-21(28)11-8-17-6-9-18(24)10-7-17/h2-11,16H,12-15H2,1H3,(H2,25,26,28,30)/b11-8+
InChIKeyNQJPZBHVDQEUNW-DHZHZOJOSA-N
MW441.98 g/mol
LogP4.74
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17195744) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17195744
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c1-16-12-14-27(15-13-16)22(29)19-4-2-3-5-20(19)25-23(30)26-21(28)11-8-17-6-9-18(24)10-7-17/h2-11,16H,12-15H2,1H3,(H2,25,26,28,30)/b11-8+
InChIKeyNQJPZBHVDQEUNW-DHZHZOJOSA-N
XLogP4.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
[2-(4-methylpiperidine-1-carbonyl)phenyl]thiourea
CID 169356775
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 17195744) is (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is CC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is NQJPZBHVDQEUNW-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-16-12-14-27(15-13-16)22(29)19-4-2-3-5-20(19)25-23(30)26-21(28)11-8-17-6-9-18(24)10-7-17/h2-11,16H,12-15H2,1H3,(H2,25,26,28,30)/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 441.98 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17195744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).