[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea

C12H21N3O2S — CID 7302139

IUPAC[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
SMILESCCCC[C@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O
InChIInChI=1S/C12H21N3O2S/c1-4-5-6-9-7-12(3,17-10(9)16)8(2)14-15-11(13)18/h9H,4-7H2,1-3H3,(H3,13,15,18)/b14-8+/t9-,12+/m0/s1
InChIKeyWHJFSPQCMPZNJM-JXPSKLBISA-N
MW271.39 g/mol
LogP1.71
Rot. Bonds5

About [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea

[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea (PubChem CID 7302139) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
PubChem CID7302139
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
SMILESCCCC[C@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O
InChIInChI=1S/C12H21N3O2S/c1-4-5-6-9-7-12(3,17-10(9)16)8(2)14-15-11(13)18/h9H,4-7H2,1-3H3,(H3,13,15,18)/b14-8+/t9-,12+/m0/s1
InChIKeyWHJFSPQCMPZNJM-JXPSKLBISA-N
XLogP1.71
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 7303677
3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 3609963
[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
CID 7336108
[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
CID 6140667
[2-(4-butyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-pyridin-2-ylazanium
CID 3324672
[(Z)-1-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propan-2-ylideneamino]urea
CID 6341386
[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
CID 59978303
ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate
CID 40557769
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
1-[2-(2-methyl-5-oxo-4-propyloxolan-2-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 3100711
(3S)-3-butyloxetan-2-one
CID 11491937
5-methyl-3-propyl-5-[2-(pyridin-2-ylamino)acetyl]oxolan-2-one
CID 3838211

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea (CID 7302139) is [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea is CCCC[C@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O.
What is the InChIKey of [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea?
The InChIKey is WHJFSPQCMPZNJM-JXPSKLBISA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-5-6-9-7-12(3,17-10(9)16)8(2)14-15-11(13)18/h9H,4-7H2,1-3H3,(H3,13,15,18)/b14-8+/t9-,12+/m0/s1.
What are the key properties of [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea?
[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea has a molecular weight of 271.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea is sourced from PubChem (CID 7302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).