1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea

C14H12FN3O2S — CID 61029014

IUPAC1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H12FN3O2S/c15-10-4-3-5-11(8-10)17-13(20)18-14-16-9-12(21-14)6-1-2-7-19/h3-5,8-9,19H,2,7H2,(H2,16,17,18,20)
InChIKeyVVDPPSYYDRFCKI-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea

1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea (PubChem CID 61029014) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea
PubChem CID61029014
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H12FN3O2S/c15-10-4-3-5-11(8-10)17-13(20)18-14-16-9-12(21-14)6-1-2-7-19/h3-5,8-9,19H,2,7H2,(H2,16,17,18,20)
InChIKeyVVDPPSYYDRFCKI-UHFFFAOYSA-N
XLogP2.66
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea (CID 61029014) is 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(F)c1)Nc1ncc(C#CCCO)s1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is VVDPPSYYDRFCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-10-4-3-5-11(8-10)17-13(20)18-14-16-9-12(21-14)6-1-2-7-19/h3-5,8-9,19H,2,7H2,(H2,16,17,18,20).
What are the key properties of 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea?
1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 305.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 61029014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).