[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea

C8H13N3O3S — CID 845178

IUPAC[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea
SMILESC[C@H]1C[C@@H](CC(=O)NNC(N)=S)C(=O)O1
InChIInChI=1S/C8H13N3O3S/c1-4-2-5(7(13)14-4)3-6(12)10-11-8(9)15/h4-5H,2-3H2,1H3,(H,10,12)(H3,9,11,15)/t4-,5-/m0/s1
InChIKeyMRRZEWODDZDCMY-WHFBIAKZSA-N
MW231.28 g/mol
LogP-0.81
Rot. Bonds2

About [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea

[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea (PubChem CID 845178) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea
PubChem CID845178
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea
SMILESC[C@H]1C[C@@H](CC(=O)NNC(N)=S)C(=O)O1
InChIInChI=1S/C8H13N3O3S/c1-4-2-5(7(13)14-4)3-6(12)10-11-8(9)15/h4-5H,2-3H2,1H3,(H,10,12)(H3,9,11,15)/t4-,5-/m0/s1
InChIKeyMRRZEWODDZDCMY-WHFBIAKZSA-N
XLogP-0.81
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
CID 163217032
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetamide
CID 941659
(5R)-3-(2-hydroxybut-3-enyl)-5-methyloxolan-2-one
CID 130736797
3-ethanethioyl-5-methyloxolan-2-one
CID 134985857
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-methyloxolan-2-one
CID 10612614
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
CID 12008552
N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide
CID 29063809
3-(2,4-dimethylheptyl)-5-methyloxolan-2-one
CID 71335311

Frequently Asked Questions

What is the IUPAC name of [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea?
The IUPAC name of [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea (CID 845178) is [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea.
What is the SMILES notation for [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea?
The canonical SMILES for [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea is C[C@H]1C[C@@H](CC(=O)NNC(N)=S)C(=O)O1.
What is the InChIKey of [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea?
The InChIKey is MRRZEWODDZDCMY-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-4-2-5(7(13)14-4)3-6(12)10-11-8(9)15/h4-5H,2-3H2,1H3,(H,10,12)(H3,9,11,15)/t4-,5-/m0/s1.
What are the key properties of [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea?
[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea has a molecular weight of 231.28 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea is sourced from PubChem (CID 845178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).