1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

C14H18N2O4S — CID 94172015

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C14H18N2O4S/c17-12-7-9-3-1-2-4-11(9)13(12)16-14(18)15-10-5-6-21(19,20)8-10/h1-4,10,12-13,17H,5-8H2,(H2,15,16,18)/t10-,12-,13+/m0/s1
InChIKeyWYYYKLPCFOSTRP-WCFLWFBJSA-N
MW310.38 g/mol
LogP0.13
Rot. Bonds2

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 94172015) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID94172015
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C14H18N2O4S/c17-12-7-9-3-1-2-4-11(9)13(12)16-14(18)15-10-5-6-21(19,20)8-10/h1-4,10,12-13,17H,5-8H2,(H2,15,16,18)/t10-,12-,13+/m0/s1
InChIKeyWYYYKLPCFOSTRP-WCFLWFBJSA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
1-(2,3-dihydro-1H-inden-1-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47127977
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-phenylcyclohexyl)urea
CID 86882639
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86770976
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
1-(cyclopropylmethyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895605
1-tert-butyl-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 61367022
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylcyclopropane-1-carboxamide
CID 113267995
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine
CID 60816010

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (CID 94172015) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is O=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is WYYYKLPCFOSTRP-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-12-7-9-3-1-2-4-11(9)13(12)16-14(18)15-10-5-6-21(19,20)8-10/h1-4,10,12-13,17H,5-8H2,(H2,15,16,18)/t10-,12-,13+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 310.38 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 94172015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).