1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea

C10H12N4OS2 — CID 54168787

IUPAC1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
SMILESC=CCN1C(=O)CSC1=NNC(=S)NC#CC
InChIInChI=1S/C10H12N4OS2/c1-3-5-11-9(16)12-13-10-14(6-4-2)8(15)7-17-10/h4H,2,6-7H2,1H3,(H2,11,12,16)
InChIKeyOTOBZBCASSOIAF-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.46
Rot. Bonds3

About 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea

1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea (PubChem CID 54168787) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea.

Molecular Properties

Compound Name1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
PubChem CID54168787
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
SMILESC=CCN1C(=O)CSC1=NNC(=S)NC#CC
InChIInChI=1S/C10H12N4OS2/c1-3-5-11-9(16)12-13-10-14(6-4-2)8(15)7-17-10/h4H,2,6-7H2,1H3,(H2,11,12,16)
InChIKeyOTOBZBCASSOIAF-UHFFFAOYSA-N
XLogP0.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea
CID 5487510
benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate
CID 139643243
N-[4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]phenyl]acetamide
CID 2131730
2-methylidene-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 123730959
2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide
CID 10389990
methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid
CID 173425059
3-[(Z)-but-2-enyl]-2-methylidene-1,3-thiazolidin-4-one
CID 143676783
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-prop-2-enyloxamide
CID 108526467
(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1115414
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
2-hydroxy-N-[(Z)-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]-2,2-diphenylacetamide
CID 14984002
N-[(4-fluorophenyl)methyl]-3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxamide
CID 5235416

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea?
The IUPAC name of 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea (CID 54168787) is 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea.
What is the SMILES notation for 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea?
The canonical SMILES for 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea is C=CCN1C(=O)CSC1=NNC(=S)NC#CC.
What is the InChIKey of 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea?
The InChIKey is OTOBZBCASSOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-3-5-11-9(16)12-13-10-14(6-4-2)8(15)7-17-10/h4H,2,6-7H2,1H3,(H2,11,12,16).
What are the key properties of 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea?
1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea has a molecular weight of 268.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea is sourced from PubChem (CID 54168787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).