1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea

C15H18Cl2N2O4S — CID 99781045

IUPAC1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H18Cl2N2O4S/c16-10-5-11(17)7-13(6-10)19-14(20)18-12-1-3-23-15(8-12)2-4-24(21,22)9-15/h5-7,12H,1-4,8-9H2,(H2,18,19,20)/t12-,15-/m0/s1
InChIKeyQEFRMGMUXSBBSS-WFASDCNBSA-N
MW393.29 g/mol
LogP2.85
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea

1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea (PubChem CID 99781045) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea
PubChem CID99781045
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Name1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H18Cl2N2O4S/c16-10-5-11(17)7-13(6-10)19-14(20)18-12-1-3-23-15(8-12)2-4-24(21,22)9-15/h5-7,12H,1-4,8-9H2,(H2,18,19,20)/t12-,15-/m0/s1
InChIKeyQEFRMGMUXSBBSS-WFASDCNBSA-N
XLogP2.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]urea
CID 96579890
1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97076162
2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
CID 97258884
N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-methylquinoline-4-carboxamide
CID 99780999
1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 136515060
trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97258880
(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
CID 99776740
N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 86771251
(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
CID 95335768
1-[3-(2-fluoroethoxy)phenyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97077585
(5S,9S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
CID 99781165
N-(3-chloro-5-fluorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 107365132

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea (CID 99781045) is 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea is O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea?
The InChIKey is QEFRMGMUXSBBSS-WFASDCNBSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4S/c16-10-5-11(17)7-13(6-10)19-14(20)18-12-1-3-23-15(8-12)2-4-24(21,22)9-15/h5-7,12H,1-4,8-9H2,(H2,18,19,20)/t12-,15-/m0/s1.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea?
1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea has a molecular weight of 393.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 99781045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).