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

C16H22FN5OS — CID 151015901

IUPAC1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)N(C)Cc1csc(NC(=O)Nc2ccc(CN)c(F)c2)n1
InChIInChI=1S/C16H22FN5OS/c1-10(2)22(3)8-13-9-24-16(20-13)21-15(23)19-12-5-4-11(7-18)14(17)6-12/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,23)
InChIKeyLXBKXGXFRVAFQB-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.23
Rot. Bonds6

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

1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 151015901) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID151015901
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)N(C)Cc1csc(NC(=O)Nc2ccc(CN)c(F)c2)n1
InChIInChI=1S/C16H22FN5OS/c1-10(2)22(3)8-13-9-24-16(20-13)21-15(23)19-12-5-4-11(7-18)14(17)6-12/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,23)
InChIKeyLXBKXGXFRVAFQB-UHFFFAOYSA-N
XLogP3.23
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 151015901) is 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is CC(C)N(C)Cc1csc(NC(=O)Nc2ccc(CN)c(F)c2)n1.
What is the InChIKey of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is LXBKXGXFRVAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5OS/c1-10(2)22(3)8-13-9-24-16(20-13)21-15(23)19-12-5-4-11(7-18)14(17)6-12/h4-6,9-10H,7-8,18H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 351.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 151015901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).