1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea

C19H30N2O4S — CID 164641176

IUPAC1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)12-7-8-13(19(4,5)6)14(9-12)20-17(23)21-15-10-26(24,25)11-16(15)22/h7-9,15-16,22H,10-11H2,1-6H3,(H2,20,21,23)/t15-,16-/m0/s1
InChIKeyQUTHKUOKDMMOIL-HOTGVXAUSA-N
MW382.53 g/mol
LogP2.56
Rot. Bonds2

About 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea

1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea (PubChem CID 164641176) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
PubChem CID164641176
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)12-7-8-13(19(4,5)6)14(9-12)20-17(23)21-15-10-26(24,25)11-16(15)22/h7-9,15-16,22H,10-11H2,1-6H3,(H2,20,21,23)/t15-,16-/m0/s1
InChIKeyQUTHKUOKDMMOIL-HOTGVXAUSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
CID 10041094
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
1-(4-ethoxy-3-pyrrol-1-ylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
CID 118785570
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41010435
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
CID 60884246
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
1-(2-bromo-4-tert-butylphenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 67679072

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea (CID 164641176) is 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea is CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1.
What is the InChIKey of 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
The InChIKey is QUTHKUOKDMMOIL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-18(2,3)12-7-8-13(19(4,5)6)14(9-12)20-17(23)21-15-10-26(24,25)11-16(15)22/h7-9,15-16,22H,10-11H2,1-6H3,(H2,20,21,23)/t15-,16-/m0/s1.
What are the key properties of 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea?
1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea has a molecular weight of 382.53 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 164641176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).