1-(3-methoxy-2-methylpropyl)-3-methylthiourea

C7H16N2OS — CID 115593939

IUPAC1-(3-methoxy-2-methylpropyl)-3-methylthiourea
SMILESCNC(=S)NCC(C)COC
InChIInChI=1S/C7H16N2OS/c1-6(5-10-3)4-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyVWQYCJLKIGVWMT-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.36
Rot. Bonds4

About 1-(3-methoxy-2-methylpropyl)-3-methylthiourea

1-(3-methoxy-2-methylpropyl)-3-methylthiourea (PubChem CID 115593939) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylpropyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-methylpropyl)-3-methylthiourea
PubChem CID115593939
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-(3-methoxy-2-methylpropyl)-3-methylthiourea
SMILESCNC(=S)NCC(C)COC
InChIInChI=1S/C7H16N2OS/c1-6(5-10-3)4-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyVWQYCJLKIGVWMT-UHFFFAOYSA-N
XLogP0.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-2-methylpropyl)-3-propylthiourea
CID 115593935
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
1-ethyl-3-(3-methoxy-2-methylpropyl)urea
CID 115593972
2-amino-3-methoxy-N-(3-methoxy-2-methylpropyl)propanamide
CID 81089502
3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898277
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
1-(3-methoxybutyl)-3-methylthiourea
CID 131224103
(2R)-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 78979081
(3R)-N-(3-methoxy-2-methylpropyl)piperidine-3-carboxamide
CID 81140932
2-[[(3-methoxy-2-methylpropyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65221880
1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
CID 115642325
3-[(3-methoxy-2-methylpropyl)amino]cyclobutan-1-ol
CID 116501365

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylpropyl)-3-methylthiourea?
The IUPAC name of 1-(3-methoxy-2-methylpropyl)-3-methylthiourea (CID 115593939) is 1-(3-methoxy-2-methylpropyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-methoxy-2-methylpropyl)-3-methylthiourea?
The canonical SMILES for 1-(3-methoxy-2-methylpropyl)-3-methylthiourea is CNC(=S)NCC(C)COC.
What is the InChIKey of 1-(3-methoxy-2-methylpropyl)-3-methylthiourea?
The InChIKey is VWQYCJLKIGVWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(5-10-3)4-9-7(11)8-2/h6H,4-5H2,1-3H3,(H2,8,9,11).
What are the key properties of 1-(3-methoxy-2-methylpropyl)-3-methylthiourea?
1-(3-methoxy-2-methylpropyl)-3-methylthiourea has a molecular weight of 176.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylpropyl)-3-methylthiourea is sourced from PubChem (CID 115593939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).