1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

C18H19FN6OS — CID 25052216

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1nccnc1N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C18H19FN6OS/c1-12-16(21-7-6-20-12)25(2)10-15-11-27-18(23-15)24-17(26)22-9-13-4-3-5-14(19)8-13/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24,26)
InChIKeyRPWBKYPVEKBKKO-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.34
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 25052216) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID25052216
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1nccnc1N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C18H19FN6OS/c1-12-16(21-7-6-20-12)25(2)10-15-11-27-18(23-15)24-17(26)22-9-13-4-3-5-14(19)8-13/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24,26)
InChIKeyRPWBKYPVEKBKKO-UHFFFAOYSA-N
XLogP3.34
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 25052216) is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is Cc1nccnc1N(C)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is RPWBKYPVEKBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-12-16(21-7-6-20-12)25(2)10-15-11-27-18(23-15)24-17(26)22-9-13-4-3-5-14(19)8-13/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 386.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl-(3-methylpyrazin-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25052216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).