1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea

C14H20F2N6OS — CID 100702932

IUPAC1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc([C@@H](C)CNC(=O)N(C)Cc2ncnn2CC(F)F)n1
InChIInChI=1S/C14H20F2N6OS/c1-9(13-20-10(2)7-24-13)4-17-14(23)21(3)6-12-18-8-19-22(12)5-11(15)16/h7-9,11H,4-6H2,1-3H3,(H,17,23)/t9-/m0/s1
InChIKeyRUECEUUEMFTCJK-VIFPVBQESA-N
MW358.42 g/mol
LogP2.25
Rot. Bonds7

About 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea

1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 100702932) has the molecular formula C14H20F2N6OS and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID100702932
Molecular FormulaC14H20F2N6OS
Molecular Weight358.42 g/mol
Exact Mass358.14
IUPAC Name1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc([C@@H](C)CNC(=O)N(C)Cc2ncnn2CC(F)F)n1
InChIInChI=1S/C14H20F2N6OS/c1-9(13-20-10(2)7-24-13)4-17-14(23)21(3)6-12-18-8-19-22(12)5-11(15)16/h7-9,11H,4-6H2,1-3H3,(H,17,23)/t9-/m0/s1
InChIKeyRUECEUUEMFTCJK-VIFPVBQESA-N
XLogP2.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 100702932) is 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1csc([C@@H](C)CNC(=O)N(C)Cc2ncnn2CC(F)F)n1.
What is the InChIKey of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is RUECEUUEMFTCJK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F2N6OS/c1-9(13-20-10(2)7-24-13)4-17-14(23)21(3)6-12-18-8-19-22(12)5-11(15)16/h7-9,11H,4-6H2,1-3H3,(H,17,23)/t9-/m0/s1.
What are the key properties of 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 358.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 100702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).