[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea

C10H17N3O2S — CID 7006181

IUPAC[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea
SMILESCC(=C[C@@H]1CC(C)(C)OC1=O)NNC(N)=S
InChIInChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h4,7,12H,5H2,1-3H3,(H3,11,13,16)/t7-/m1/s1
InChIKeyQCDZDRCPSVDNQL-SSDOTTSWSA-N
MW243.33 g/mol
LogP0.57
Rot. Bonds3

About [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea

[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea (PubChem CID 7006181) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea.

Molecular Properties

Compound Name[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea
PubChem CID7006181
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea
SMILESCC(=C[C@@H]1CC(C)(C)OC1=O)NNC(N)=S
InChIInChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h4,7,12H,5H2,1-3H3,(H3,11,13,16)/t7-/m1/s1
InChIKeyQCDZDRCPSVDNQL-SSDOTTSWSA-N
XLogP0.57
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.57
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

[(Z)-1-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propan-2-ylideneamino]urea
CID 6341386
3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 141126152
2,3-dimethylbutane;methane;2-methylbut-2-ene;2-methylpropan-2-ol;2,2,3-trimethylbutane;3,5,5-trimethyloxolan-2-one
CID 158395536
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
5,5-dimethyl-2-oxo-N-phenyloxolane-3-carboxamide
CID 3473493
[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
CID 7302139
[(5-methyloxolane-2-carbonyl)amino]thiourea
CID 81327300
2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide
CID 83028392
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
2-[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-5-nitropyridine-3-carboxamide
CID 71910094
[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea
CID 845178
[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea
CID 2132294

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea?
The IUPAC name of [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea (CID 7006181) is [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea.
What is the SMILES notation for [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea?
The canonical SMILES for [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea is CC(=C[C@@H]1CC(C)(C)OC1=O)NNC(N)=S.
What is the InChIKey of [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea?
The InChIKey is QCDZDRCPSVDNQL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h4,7,12H,5H2,1-3H3,(H3,11,13,16)/t7-/m1/s1.
What are the key properties of [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea?
[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea has a molecular weight of 243.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea is sourced from PubChem (CID 7006181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).