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

C22H23ClN4O2S — CID 26158644

IUPAC(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCN1CCN(C(=O)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-26-11-13-27(14-12-26)21(29)17-6-4-7-18(15-17)24-22(30)25-20(28)10-9-16-5-2-3-8-19(16)23/h2-10,15H,11-14H2,1H3,(H2,24,25,28,30)/b10-9+
InChIKeyTXCIVXXRNMJQAV-MDZDMXLPSA-N
MW442.97 g/mol
LogP3.25
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 26158644) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID26158644
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCN1CCN(C(=O)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-26-11-13-27(14-12-26)21(29)17-6-4-7-18(15-17)24-22(30)25-20(28)10-9-16-5-2-3-8-19(16)23/h2-10,15H,11-14H2,1H3,(H2,24,25,28,30)/b10-9+
InChIKeyTXCIVXXRNMJQAV-MDZDMXLPSA-N
XLogP3.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 26157792
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
CID 926921
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 26158644) is (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is CN1CCN(C(=O)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)c2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is TXCIVXXRNMJQAV-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-26-11-13-27(14-12-26)21(29)17-6-4-7-18(15-17)24-22(30)25-20(28)10-9-16-5-2-3-8-19(16)23/h2-10,15H,11-14H2,1H3,(H2,24,25,28,30)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 442.97 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 26158644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).