1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea

C7H14N2O2S — CID 130676291

IUPAC1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1COC[C@@H]1OC
InChIInChI=1S/C7H14N2O2S/c1-8-7(12)9-5-3-11-4-6(5)10-2/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1
InChIKeyWGSCCLDBOHDKNO-WDSKDSINSA-N
MW190.27 g/mol
LogP-0.51
Rot. Bonds2

About 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea

1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea (PubChem CID 130676291) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
PubChem CID130676291
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1COC[C@@H]1OC
InChIInChI=1S/C7H14N2O2S/c1-8-7(12)9-5-3-11-4-6(5)10-2/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1
InChIKeyWGSCCLDBOHDKNO-WDSKDSINSA-N
XLogP-0.51
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-[(3S,4R)-4-methoxyoxolan-3-yl]propanamide
CID 130758102
1-(3-methoxycyclobutyl)-3-methylthiourea
CID 104587614
(3R,5R)-3,4,5-trimethoxyoxane
CID 6428184
5-chloro-N-[(3S,4R)-4-methoxyoxolan-3-yl]thiophene-2-carboxamide
CID 122564714
1-methyl-3-(oxolan-3-yl)thiourea
CID 115760835
N-(4-methoxyoxan-3-yl)acetamide
CID 157037977
(3R)-3-methoxy-4-methyloxolane
CID 147902074
1-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-methoxyoxolan-3-yl]urea
CID 131911929
1-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124143
N-[(3S,4R)-4-methoxyoxolan-3-yl]oxan-3-amine
CID 131181570
1-[(2-amino-2-adamantyl)methyl]-3-[(3S,4S)-4-methoxyoxolan-3-yl]urea
CID 128818539
N-[(3S,4R)-4-methoxyoxolan-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131894866

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea?
The IUPAC name of 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea (CID 130676291) is 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea is CNC(=S)N[C@H]1COC[C@@H]1OC.
What is the InChIKey of 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea?
The InChIKey is WGSCCLDBOHDKNO-WDSKDSINSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-8-7(12)9-5-3-11-4-6(5)10-2/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea?
1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea has a molecular weight of 190.27 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea is sourced from PubChem (CID 130676291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).