1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea

C13H20N4OS2 — CID 54462706

IUPAC1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1SC(C)(C)C(=O)N1CC(=C)C
InChIInChI=1S/C13H20N4OS2/c1-6-7-14-11(19)15-16-12-17(8-9(2)3)10(18)13(4,5)20-12/h6H,1-2,7-8H2,3-5H3,(H2,14,15,19)
InChIKeyXCSCMYGYNXGZQO-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.84
Rot. Bonds5

About 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea

1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea (PubChem CID 54462706) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea
PubChem CID54462706
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1SC(C)(C)C(=O)N1CC(=C)C
InChIInChI=1S/C13H20N4OS2/c1-6-7-14-11(19)15-16-12-17(8-9(2)3)10(18)13(4,5)20-12/h6H,1-2,7-8H2,3-5H3,(H2,14,15,19)
InChIKeyXCSCMYGYNXGZQO-UHFFFAOYSA-N
XLogP1.84
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea (CID 54462706) is 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C1SC(C)(C)C(=O)N1CC(=C)C.
What is the InChIKey of 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea?
The InChIKey is XCSCMYGYNXGZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-6-7-14-11(19)15-16-12-17(8-9(2)3)10(18)13(4,5)20-12/h6H,1-2,7-8H2,3-5H3,(H2,14,15,19).
What are the key properties of 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea?
1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea has a molecular weight of 312.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,5-dimethyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 54462706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).