(1-methoxy-3,3-dimethylbutyl)thiourea

C8H18N2OS — CID 163811746

IUPAC(1-methoxy-3,3-dimethylbutyl)thiourea
SMILESCOC(CC(C)(C)C)NC(N)=S
InChIInChI=1S/C8H18N2OS/c1-8(2,3)5-6(11-4)10-7(9)12/h6H,5H2,1-4H3,(H3,9,10,12)
InChIKeyNNWADYAOBHISFQ-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.23
Rot. Bonds3

About (1-methoxy-3,3-dimethylbutyl)thiourea

(1-methoxy-3,3-dimethylbutyl)thiourea (PubChem CID 163811746) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is (1-methoxy-3,3-dimethylbutyl)thiourea.

Molecular Properties

Compound Name(1-methoxy-3,3-dimethylbutyl)thiourea
PubChem CID163811746
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name(1-methoxy-3,3-dimethylbutyl)thiourea
SMILESCOC(CC(C)(C)C)NC(N)=S
InChIInChI=1S/C8H18N2OS/c1-8(2,3)5-6(11-4)10-7(9)12/h6H,5H2,1-4H3,(H3,9,10,12)
InChIKeyNNWADYAOBHISFQ-UHFFFAOYSA-N
XLogP1.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3,3-dimethylbutyl)thiourea?
The IUPAC name of (1-methoxy-3,3-dimethylbutyl)thiourea (CID 163811746) is (1-methoxy-3,3-dimethylbutyl)thiourea.
What is the SMILES notation for (1-methoxy-3,3-dimethylbutyl)thiourea?
The canonical SMILES for (1-methoxy-3,3-dimethylbutyl)thiourea is COC(CC(C)(C)C)NC(N)=S.
What is the InChIKey of (1-methoxy-3,3-dimethylbutyl)thiourea?
The InChIKey is NNWADYAOBHISFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-8(2,3)5-6(11-4)10-7(9)12/h6H,5H2,1-4H3,(H3,9,10,12).
What are the key properties of (1-methoxy-3,3-dimethylbutyl)thiourea?
(1-methoxy-3,3-dimethylbutyl)thiourea has a molecular weight of 190.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3,3-dimethylbutyl)thiourea is sourced from PubChem (CID 163811746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).