3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea

C16H24N2O6S — CID 126439055

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
SMILESCOc1cc(CNC(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc(OC)c1
InChIInChI=1S/C16H24N2O6S/c1-23-14-7-12(8-15(9-14)24-2)10-17-16(20)18(4-5-19)13-3-6-25(21,22)11-13/h7-9,13,19H,3-6,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyJPCSEONDPUYATI-ZDUSSCGKSA-N
MW372.44 g/mol
LogP0.39
Rot. Bonds7

About 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea

3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea (PubChem CID 126439055) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
PubChem CID126439055
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
SMILESCOc1cc(CNC(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc(OC)c1
InChIInChI=1S/C16H24N2O6S/c1-23-14-7-12(8-15(9-14)24-2)10-17-16(20)18(4-5-19)13-3-6-25(21,22)11-13/h7-9,13,19H,3-6,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyJPCSEONDPUYATI-ZDUSSCGKSA-N
XLogP0.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea
CID 126449705
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea (CID 126439055) is 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea is COc1cc(CNC(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is JPCSEONDPUYATI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-23-14-7-12(8-15(9-14)24-2)10-17-16(20)18(4-5-19)13-3-6-25(21,22)11-13/h7-9,13,19H,3-6,10-11H2,1-2H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea?
3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 372.44 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 126439055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).