1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea

C13H17FN2O3S — CID 95636178

IUPAC1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-7-10(14)4-5-12(9)16-13(17)15-11-3-2-6-20(18,19)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyNQCYBYNIMIMYKK-NSHDSACASA-N
MW300.35 g/mol
LogP1.83
Rot. Bonds2

About 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea

1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea (PubChem CID 95636178) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
PubChem CID95636178
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-7-10(14)4-5-12(9)16-13(17)15-11-3-2-6-20(18,19)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyNQCYBYNIMIMYKK-NSHDSACASA-N
XLogP1.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
2-[(4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816695
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methylpyridine-2-carboxamide
CID 146074745
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea (CID 95636178) is 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea is Cc1cc(F)ccc1NC(=O)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea?
The InChIKey is NQCYBYNIMIMYKK-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-7-10(14)4-5-12(9)16-13(17)15-11-3-2-6-20(18,19)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea?
1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea has a molecular weight of 300.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 95636178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).