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

C16H21FN4OS — CID 11544581

IUPAC1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1F
InChIInChI=1S/C16H21FN4OS/c1-10(2)21(4)8-13-9-23-16(19-13)20-15(22)18-12-6-5-11(3)14(17)7-12/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,22)
InChIKeyUGKRQIBODKEMSB-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.07
Rot. Bonds5

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

1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11544581) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID11544581
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1F
InChIInChI=1S/C16H21FN4OS/c1-10(2)21(4)8-13-9-23-16(19-13)20-15(22)18-12-6-5-11(3)14(17)7-12/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,22)
InChIKeyUGKRQIBODKEMSB-UHFFFAOYSA-N
XLogP4.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11689052
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11567293
1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-naphthalen-2-ylurea
CID 11688959
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11603230
1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
CID 11633402
N-(3,4-dimethylphenyl)-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41211904
N-(3,4-difluorophenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567512
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
N-(3-fluoro-4-methylphenyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 30860051
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 22510800
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 43322575
1-[(1-ethylimidazol-2-yl)methyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 21090598

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11544581) is 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is UGKRQIBODKEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-10(2)21(4)8-13-9-23-16(19-13)20-15(22)18-12-6-5-11(3)14(17)7-12/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,22).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11544581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).