1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea

C8H12N4OS2 — CID 54025052

IUPAC1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1SCC(=O)N1C
InChIInChI=1S/C8H12N4OS2/c1-3-4-9-7(14)10-11-8-12(2)6(13)5-15-8/h3H,1,4-5H2,2H3,(H2,9,10,14)
InChIKeyLBPNVPYIERVTFI-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.11
Rot. Bonds3

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

1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea (PubChem CID 54025052) has the molecular formula C8H12N4OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea
PubChem CID54025052
Molecular FormulaC8H12N4OS2
Molecular Weight244.34 g/mol
Exact Mass244.05
IUPAC Name1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1SCC(=O)N1C
InChIInChI=1S/C8H12N4OS2/c1-3-4-9-7(14)10-11-8-12(2)6(13)5-15-8/h3H,1,4-5H2,2H3,(H2,9,10,14)
InChIKeyLBPNVPYIERVTFI-UHFFFAOYSA-N
XLogP0.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.11
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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Related Compounds

CID 6509863
CID 6509863
CID 5487510
CID 5487510
CID 3036122
CID 3036122
CID 53680867
CID 53680867
CID 53757110
CID 53757110
CID 53814250
CID 53814250
CID 53835039
CID 53835039
CID 53971653
CID 53971653
CID 54168787
CID 54168787
CID 54437743
CID 54437743
CID 54462706
CID 54462706
CID 56620647
CID 56620647

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea (CID 54025052) is 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C1SCC(=O)N1C.
What is the InChIKey of 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea?
The InChIKey is LBPNVPYIERVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS2/c1-3-4-9-7(14)10-11-8-12(2)6(13)5-15-8/h3H,1,4-5H2,2H3,(H2,9,10,14).
What are the key properties of 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea?
1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea has a molecular weight of 244.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 54025052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).