1-tert-butyl-1,3-dimethylthiourea

C7H16N2S — CID 130844312

IUPAC1-tert-butyl-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C(C)(C)C
InChIInChI=1S/C7H16N2S/c1-7(2,3)9(5)6(10)8-4/h1-5H3,(H,8,10)
InChIKeyXMGDWHSOTSCLDI-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.22
Rot. Bonds

About 1-tert-butyl-1,3-dimethylthiourea

1-tert-butyl-1,3-dimethylthiourea (PubChem CID 130844312) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 1-tert-butyl-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-tert-butyl-1,3-dimethylthiourea
PubChem CID130844312
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name1-tert-butyl-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C(C)(C)C
InChIInChI=1S/C7H16N2S/c1-7(2,3)9(5)6(10)8-4/h1-5H3,(H,8,10)
InChIKeyXMGDWHSOTSCLDI-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(tert-butyl)-N,N-dimethylthiourea
CID 2731372
5-Tert-butyl-1,3,5-triazinane-2-thione
CID 2806856
1-tert-Butyl-3-methyl-2-thiourea
CID 4210268
N-tert-Butyl-N'-propan-2-ylthiourea
CID 12750667
ST51032227
CID 4611181
1,1-Dimethyl-3-(2-methylbutan-2-yl)thiourea
CID 2731680
1-Tert-butyl-3-propylthiourea
CID 19651902
1-Tert-butyl-1-ethylthiourea
CID 21719786
N-tert-Butyl-N-methylthiourea
CID 45088091
1-Ethyl-1-methyl-3-propan-2-ylthiourea
CID 91358965
1,3-Dimethyl-1-propan-2-ylthiourea
CID 91385582
N'-tert-butyl-N,N'-dimethylmethanediamine
CID 115226614

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,3-dimethylthiourea?
The IUPAC name of 1-tert-butyl-1,3-dimethylthiourea (CID 130844312) is 1-tert-butyl-1,3-dimethylthiourea.
What is the SMILES notation for 1-tert-butyl-1,3-dimethylthiourea?
The canonical SMILES for 1-tert-butyl-1,3-dimethylthiourea is CNC(=S)N(C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1,3-dimethylthiourea?
The InChIKey is XMGDWHSOTSCLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-7(2,3)9(5)6(10)8-4/h1-5H3,(H,8,10).
What are the key properties of 1-tert-butyl-1,3-dimethylthiourea?
1-tert-butyl-1,3-dimethylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,3-dimethylthiourea is sourced from PubChem (CID 130844312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).