1,1-dimethoxyethylthiourea

C5H12N2O2S — CID 22768417

IUPAC1,1-dimethoxyethylthiourea
SMILESCOC(C)(NC(N)=S)OC
InChIInChI=1S/C5H12N2O2S/c1-5(8-2,9-3)7-4(6)10/h1-3H3,(H3,6,7,10)
InChIKeyKRJWSHTVJFHCOC-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.21
Rot. Bonds3

About 1,1-dimethoxyethylthiourea

1,1-dimethoxyethylthiourea (PubChem CID 22768417) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1,1-dimethoxyethylthiourea.

Molecular Properties

Compound Name1,1-dimethoxyethylthiourea
PubChem CID22768417
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name1,1-dimethoxyethylthiourea
SMILESCOC(C)(NC(N)=S)OC
InChIInChI=1S/C5H12N2O2S/c1-5(8-2,9-3)7-4(6)10/h1-3H3,(H3,6,7,10)
InChIKeyKRJWSHTVJFHCOC-UHFFFAOYSA-N
XLogP-0.21
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 22768414
iron;bis(O-methyl carbamothioate)
CID 87395326
bismuthane;bis(O-methyl carbamothioate)
CID 172996022
azane;O-methyl carbamothioate
CID 162314519
3-methoxy-3-methylbutanethioamide
CID 123631110
2-(carbamothioylamino)-2,3-dimethylbutanamide
CID 126978502
2-(carbamothioylamino)-2-methylbutanoic acid
CID 88920179
(3-methoxy-2,2-dimethylpropyl)thiourea
CID 130568440
4-methoxy-4-methylpentanethioamide
CID 103033672
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxy-3-methylbutanamide
CID 103020321
(carbamothioylamino)oxythiourea
CID 174275011
(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)urea
CID 61121623

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethylthiourea?
The IUPAC name of 1,1-dimethoxyethylthiourea (CID 22768417) is 1,1-dimethoxyethylthiourea.
What is the SMILES notation for 1,1-dimethoxyethylthiourea?
The canonical SMILES for 1,1-dimethoxyethylthiourea is COC(C)(NC(N)=S)OC.
What is the InChIKey of 1,1-dimethoxyethylthiourea?
The InChIKey is KRJWSHTVJFHCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-5(8-2,9-3)7-4(6)10/h1-3H3,(H3,6,7,10).
What are the key properties of 1,1-dimethoxyethylthiourea?
1,1-dimethoxyethylthiourea has a molecular weight of 164.23 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethylthiourea is sourced from PubChem (CID 22768417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).