1,3-ditert-butyl-1,3-dimethylthiourea

C11H24N2S — CID 88936298

IUPAC1,3-ditert-butyl-1,3-dimethylthiourea
SMILESCN(C(=S)N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24N2S/c1-10(2,3)12(7)9(14)13(8)11(4,5)6/h1-8H3
InChIKeyICPNKPXDJIDIAS-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.73
Rot. Bonds

About 1,3-ditert-butyl-1,3-dimethylthiourea

1,3-ditert-butyl-1,3-dimethylthiourea (PubChem CID 88936298) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1,3-ditert-butyl-1,3-dimethylthiourea.

Molecular Properties

Compound Name1,3-ditert-butyl-1,3-dimethylthiourea
PubChem CID88936298
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1,3-ditert-butyl-1,3-dimethylthiourea
SMILESCN(C(=S)N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24N2S/c1-10(2,3)12(7)9(14)13(8)11(4,5)6/h1-8H3
InChIKeyICPNKPXDJIDIAS-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 58147597
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CID 54477333
N-tert-butyl-N,2,2,3,3-pentamethylbutanamide
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2-bromo-N-tert-butyl-N-methylpropanamide
CID 15829371
N,N,2-trimethylpropan-2-amine;hydrobromide
CID 175344669
N-tert-butyl-N,2,2-trimethylpropanamide;bis(2,2-dimethylpropane);methane;2,2,4,4-tetramethylpentan-3-one
CID 158424293
methyl 3-[tert-butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoate
CID 115174771
(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid
CID 115177095
2-cyano-N,N,3,3-tetramethylbutanethioamide
CID 12552729
2-N-tert-butyl-2-N,3-dimethylpent-1-ene-2,4-diamine
CID 155110008
1,3-dimethyl-1-(2-methylbutan-2-yl)thiourea
CID 116508734

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-1,3-dimethylthiourea?
The IUPAC name of 1,3-ditert-butyl-1,3-dimethylthiourea (CID 88936298) is 1,3-ditert-butyl-1,3-dimethylthiourea.
What is the SMILES notation for 1,3-ditert-butyl-1,3-dimethylthiourea?
The canonical SMILES for 1,3-ditert-butyl-1,3-dimethylthiourea is CN(C(=S)N(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-1,3-dimethylthiourea?
The InChIKey is ICPNKPXDJIDIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-10(2,3)12(7)9(14)13(8)11(4,5)6/h1-8H3.
What are the key properties of 1,3-ditert-butyl-1,3-dimethylthiourea?
1,3-ditert-butyl-1,3-dimethylthiourea has a molecular weight of 216.39 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-1,3-dimethylthiourea is sourced from PubChem (CID 88936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).