2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate

C15H25N3O5S — CID 167263521

IUPAC2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCCOCCC(=O)NC(N)=S
InChIInChI=1S/C15H25N3O5S/c1-11(2)14(21)17-7-4-3-5-13(20)23-10-9-22-8-6-12(19)18-15(16)24/h1,3-10H2,2H3,(H,17,21)(H3,16,18,19,24)
InChIKeyMHYYTODMNIXWML-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.16
Rot. Bonds12

About 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate

2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 167263521) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID167263521
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCCOCCC(=O)NC(N)=S
InChIInChI=1S/C15H25N3O5S/c1-11(2)14(21)17-7-4-3-5-13(20)23-10-9-22-8-6-12(19)18-15(16)24/h1,3-10H2,2H3,(H,17,21)(H3,16,18,19,24)
InChIKeyMHYYTODMNIXWML-UHFFFAOYSA-N
XLogP0.16
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 88894719
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
2-methyl-N-[2-(6-methyl-5-oxohept-6-enoxy)ethyl]prop-2-enamide
CID 160653023
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
2-[2-(propylamino)ethoxy]ethyl pentanoate
CID 82532625
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide
CID 163793163
2-methyl-N-[2-[2-(3-oxo-4-phosphorosobutoxy)ethoxy]ethyl]prop-2-enamide
CID 121359437

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate (CID 167263521) is 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OCCOCCC(=O)NC(N)=S.
What is the InChIKey of 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is MHYYTODMNIXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-11(2)14(21)17-7-4-3-5-13(20)23-10-9-22-8-6-12(19)18-15(16)24/h1,3-10H2,2H3,(H,17,21)(H3,16,18,19,24).
What are the key properties of 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate?
2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 359.45 g/mol, XLogP of 0.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 167263521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).