[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate

C7H10N2O3S — CID 164846052

IUPAC[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NC(N)=S
InChIInChI=1S/C7H10N2O3S/c1-2-6(11)12-4-3-5(10)9-7(8)13/h2H,1,3-4H2,(H3,8,9,10,13)
InChIKeyBCYGXVFUHMAJIC-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.53
Rot. Bonds4

About [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate

[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate (PubChem CID 164846052) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate
PubChem CID164846052
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NC(N)=S
InChIInChI=1S/C7H10N2O3S/c1-2-6(11)12-4-3-5(10)9-7(8)13/h2H,1,3-4H2,(H3,8,9,10,13)
InChIKeyBCYGXVFUHMAJIC-UHFFFAOYSA-N
XLogP-0.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.53
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'}

Analyze [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-prop-2-enoyloxypropanoate;zirconium(4+)
CID 172701120
2,3-bis(2-prop-2-enoyloxyethyl)but-2-enedioic acid
CID 54300292
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
carbamoylcarbamic acid;2-hydroxyethyl prop-2-enoate
CID 87408643
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496

Frequently Asked Questions

What is the IUPAC name of [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate?
The IUPAC name of [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate (CID 164846052) is [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate is C=CC(=O)OCCC(=O)NC(N)=S.
What is the InChIKey of [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate?
The InChIKey is BCYGXVFUHMAJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-2-6(11)12-4-3-5(10)9-7(8)13/h2H,1,3-4H2,(H3,8,9,10,13).
What are the key properties of [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate?
[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate has a molecular weight of 202.23 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 164846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).