3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide

C17H21Cl2N3O2S — CID 4608649

IUPAC3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C17H21Cl2N3O2S/c18-14-4-2-13(15(19)12-14)3-5-16(23)21-17(25)20-6-1-7-22-8-10-24-11-9-22/h2-5,12H,1,6-11H2,(H2,20,21,23,25)
InChIKeyJZYFHKANDZZHSZ-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.72
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide

3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide (PubChem CID 4608649) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
PubChem CID4608649
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C17H21Cl2N3O2S/c18-14-4-2-13(15(19)12-14)3-5-16(23)21-17(25)20-6-1-7-22-8-10-24-11-9-22/h2-5,12H,1,6-11H2,(H2,20,21,23,25)
InChIKeyJZYFHKANDZZHSZ-UHFFFAOYSA-N
XLogP2.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 90264836
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,6-dichlorophenyl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 51116604
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
CID 54606078
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 17100610
(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
CID 92662572
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
CID 2041498
2-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-2-oxoethanethioamide;hydrobromide
CID 88823559
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide (CID 4608649) is 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)NCCCN1CCOCC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide?
The InChIKey is JZYFHKANDZZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2S/c18-14-4-2-13(15(19)12-14)3-5-16(23)21-17(25)20-6-1-7-22-8-10-24-11-9-22/h2-5,12H,1,6-11H2,(H2,20,21,23,25).
What are the key properties of 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide?
3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide has a molecular weight of 402.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4608649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).