1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

C16H14N4OS — CID 90655764

IUPAC1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2s1
InChIInChI=1S/C16H14N4OS/c1-2-7-18-15(21)20-16-19-13-9-11(5-6-14(13)22-16)12-4-3-8-17-10-12/h2-6,8-10H,1,7H2,(H2,18,19,20,21)
InChIKeyYJBJIZCSDYHEGH-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.67
Rot. Bonds4

About 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 90655764) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
PubChem CID90655764
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2s1
InChIInChI=1S/C16H14N4OS/c1-2-7-18-15(21)20-16-19-13-9-11(5-6-14(13)22-16)12-4-3-8-17-10-12/h2-6,8-10H,1,7H2,(H2,18,19,20,21)
InChIKeyYJBJIZCSDYHEGH-UHFFFAOYSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
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 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (CID 90655764) is 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is C=CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2s1.
What is the InChIKey of 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is YJBJIZCSDYHEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-2-7-18-15(21)20-16-19-13-9-11(5-6-14(13)22-16)12-4-3-8-17-10-12/h2-6,8-10H,1,7H2,(H2,18,19,20,21).
What are the key properties of 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 310.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 90655764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).