(3-methoxy-2,2-dimethylpropyl)thiourea

C7H16N2OS — CID 130568440

IUPAC(3-methoxy-2,2-dimethylpropyl)thiourea
SMILESCOCC(C)(C)CNC(N)=S
InChIInChI=1S/C7H16N2OS/c1-7(2,5-10-3)4-9-6(8)11/h4-5H2,1-3H3,(H3,8,9,11)
InChIKeyOOSOQWUOXYNHND-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.49
Rot. Bonds4

About (3-methoxy-2,2-dimethylpropyl)thiourea

(3-methoxy-2,2-dimethylpropyl)thiourea (PubChem CID 130568440) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethylpropyl)thiourea
PubChem CID130568440
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name(3-methoxy-2,2-dimethylpropyl)thiourea
SMILESCOCC(C)(C)CNC(N)=S
InChIInChI=1S/C7H16N2OS/c1-7(2,5-10-3)4-9-6(8)11/h4-5H2,1-3H3,(H3,8,9,11)
InChIKeyOOSOQWUOXYNHND-UHFFFAOYSA-N
XLogP0.49
TPSA47.28 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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethylpropyl)thiourea?
The IUPAC name of (3-methoxy-2,2-dimethylpropyl)thiourea (CID 130568440) is (3-methoxy-2,2-dimethylpropyl)thiourea.
What is the SMILES notation for (3-methoxy-2,2-dimethylpropyl)thiourea?
The canonical SMILES for (3-methoxy-2,2-dimethylpropyl)thiourea is COCC(C)(C)CNC(N)=S.
What is the InChIKey of (3-methoxy-2,2-dimethylpropyl)thiourea?
The InChIKey is OOSOQWUOXYNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-7(2,5-10-3)4-9-6(8)11/h4-5H2,1-3H3,(H3,8,9,11).
What are the key properties of (3-methoxy-2,2-dimethylpropyl)thiourea?
(3-methoxy-2,2-dimethylpropyl)thiourea has a molecular weight of 176.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 130568440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).