N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C18H17Cl2N3O3S2 — CID 5208272

IUPACN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S2/c19-12-5-7-15(14(20)11-12)26-9-1-4-17(25)22-23-18(27)21-16(24)8-6-13-3-2-10-28-13/h2-3,5-8,10-11H,1,4,9H2,(H,22,25)(H2,21,23,24,27)
InChIKeyVPYZILXWJYHPRF-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.95
Rot. Bonds7

About N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 5208272) has the molecular formula C18H17Cl2N3O3S2 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID5208272
Molecular FormulaC18H17Cl2N3O3S2
Molecular Weight458.39 g/mol
Exact Mass457.01
IUPAC NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S2/c19-12-5-7-15(14(20)11-12)26-9-1-4-17(25)22-23-18(27)21-16(24)8-6-13-3-2-10-28-13/h2-3,5-8,10-11H,1,4,9H2,(H,22,25)(H2,21,23,24,27)
InChIKeyVPYZILXWJYHPRF-UHFFFAOYSA-N
XLogP3.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208021
4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide
CID 9404560
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 5208272) is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VPYZILXWJYHPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S2/c19-12-5-7-15(14(20)11-12)26-9-1-4-17(25)22-23-18(27)21-16(24)8-6-13-3-2-10-28-13/h2-3,5-8,10-11H,1,4,9H2,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 458.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5208272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).