1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea

C12H9F6N5O2S — CID 58712575

IUPAC1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
SMILESCNC(=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)n2)s[nH]c1=O
InChIInChI=1S/C12H9F6N5O2S/c1-19-10(25)22-7-8(24)23-26-9(7)21-6-3-4(11(13,14)15)2-5(20-6)12(16,17)18/h2-3H,1H3,(H,20,21)(H,23,24)(H2,19,22,25)
InChIKeyNPJCYHVFNNSGKT-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.36
Rot. Bonds3

About 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea

1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea (PubChem CID 58712575) has the molecular formula C12H9F6N5O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
PubChem CID58712575
Molecular FormulaC12H9F6N5O2S
Molecular Weight401.29 g/mol
Exact Mass401.04
IUPAC Name1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
SMILESCNC(=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)n2)s[nH]c1=O
InChIInChI=1S/C12H9F6N5O2S/c1-19-10(25)22-7-8(24)23-26-9(7)21-6-3-4(11(13,14)15)2-5(20-6)12(16,17)18/h2-3H,1H3,(H,20,21)(H,23,24)(H2,19,22,25)
InChIKeyNPJCYHVFNNSGKT-UHFFFAOYSA-N
XLogP3.36
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The IUPAC name of 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea (CID 58712575) is 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The canonical SMILES for 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea is CNC(=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)n2)s[nH]c1=O.
What is the InChIKey of 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The InChIKey is NPJCYHVFNNSGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N5O2S/c1-19-10(25)22-7-8(24)23-26-9(7)21-6-3-4(11(13,14)15)2-5(20-6)12(16,17)18/h2-3H,1H3,(H,20,21)(H,23,24)(H2,19,22,25).
What are the key properties of 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea has a molecular weight of 401.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea is sourced from PubChem (CID 58712575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).