1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea

C13H17FN2O3S — CID 94017685

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17)/t12-/m0/s1
InChIKeyQSIHNSHFNFSTTH-LBPRGKRZSA-N
MW300.35 g/mol
LogP0.85
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 94017685) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID94017685
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17)/t12-/m0/s1
InChIKeyQSIHNSHFNFSTTH-LBPRGKRZSA-N
XLogP0.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 86792082
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
CID 124970015
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea (CID 94017685) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea is O=C(NCCc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is QSIHNSHFNFSTTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 300.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 94017685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).