3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea

C14H18N4OS — CID 134119303

IUPAC3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1snc(C(C)C)c1C#N
InChIInChI=1S/C14H18N4OS/c1-5-7-18(8-6-2)14(19)16-13-11(9-15)12(10(3)4)17-20-13/h5-6,10H,1-2,7-8H2,3-4H3,(H,16,19)
InChIKeyDXAUTEMFODEBRT-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.34
Rot. Bonds6

About 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea

3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea (PubChem CID 134119303) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea
PubChem CID134119303
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1snc(C(C)C)c1C#N
InChIInChI=1S/C14H18N4OS/c1-5-7-18(8-6-2)14(19)16-13-11(9-15)12(10(3)4)17-20-13/h5-6,10H,1-2,7-8H2,3-4H3,(H,16,19)
InChIKeyDXAUTEMFODEBRT-UHFFFAOYSA-N
XLogP3.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea (CID 134119303) is 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)Nc1snc(C(C)C)c1C#N.
What is the InChIKey of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea?
The InChIKey is DXAUTEMFODEBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-5-7-18(8-6-2)14(19)16-13-11(9-15)12(10(3)4)17-20-13/h5-6,10H,1-2,7-8H2,3-4H3,(H,16,19).
What are the key properties of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea?
3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea has a molecular weight of 290.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 134119303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).