1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C14H19ClN2O4S — CID 94813762

IUPAC1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCCCOc1ccc(Cl)cc1NC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-2-6-21-13-4-3-10(15)8-12(13)17-14(18)16-11-5-7-22(19,20)9-11/h3-4,8,11H,2,5-7,9H2,1H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyZAJJOGXLVQWEGU-LLVKDONJSA-N
MW346.84 g/mol
LogP2.44
Rot. Bonds5

About 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 94813762) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID94813762
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCCCOc1ccc(Cl)cc1NC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-2-6-21-13-4-3-10(15)8-12(13)17-14(18)16-11-5-7-22(19,20)9-11/h3-4,8,11H,2,5-7,9H2,1H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyZAJJOGXLVQWEGU-LLVKDONJSA-N
XLogP2.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
CID 2549100
1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
2-bromo-N-(5-chloro-2-propoxyphenyl)butanamide
CID 62854326
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740367
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 94813762) is 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is CCCOc1ccc(Cl)cc1NC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is ZAJJOGXLVQWEGU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-2-6-21-13-4-3-10(15)8-12(13)17-14(18)16-11-5-7-22(19,20)9-11/h3-4,8,11H,2,5-7,9H2,1H3,(H2,16,17,18)/t11-/m1/s1.
What are the key properties of 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 346.84 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 94813762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).