1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea

C18H17FN4O3S2 — CID 87074695

IUPAC1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)N(F)Cc1ncc(-c2ccc(NC(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25,26)23(19)12-17-20-11-16(27-17)13-7-9-15(10-8-13)22-18(24)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyWFHBHVYUQNDWMR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.10
Rot. Bonds6

About 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea

1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea (PubChem CID 87074695) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
PubChem CID87074695
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)N(F)Cc1ncc(-c2ccc(NC(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25,26)23(19)12-17-20-11-16(27-17)13-7-9-15(10-8-13)22-18(24)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyWFHBHVYUQNDWMR-UHFFFAOYSA-N
XLogP4.10
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 141330789
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 66610504
methyl 4-[5-[4-(benzylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 66610078
2-[4-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-propan-2-ylacetamide
CID 48769108
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 56929714
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
1-cyclohexyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)propan-2-yl]-1,3-thiazol-5-yl]phenyl]urea
CID 66609919
1-[6-[4-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]-3-phenylurea
CID 118029427
N-(4-fluorophenyl)-2-[2-oxo-2-[(5-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 55637671

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea (CID 87074695) is 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea is CS(=O)(=O)N(F)Cc1ncc(-c2ccc(NC(=O)Nc3ccccc3)cc2)s1.
What is the InChIKey of 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The InChIKey is WFHBHVYUQNDWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-28(25,26)23(19)12-17-20-11-16(27-17)13-7-9-15(10-8-13)22-18(24)21-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea has a molecular weight of 420.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 87074695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).