1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine

C7H17N3O2S — CID 176869640

IUPAC1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine
SMILESCC(C)/N=C(/NS(C)(=O)=O)N(C)C
InChIInChI=1S/C7H17N3O2S/c1-6(2)8-7(10(3)4)9-13(5,11)12/h6H,1-5H3,(H,8,9)
InChIKeyUALJQOSHOWIWBC-UHFFFAOYSA-N
MW207.30 g/mol
LogP-0.14
Rot. Bonds2

About 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine

1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine (PubChem CID 176869640) has the molecular formula C7H17N3O2S and a molecular weight of 207.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine
PubChem CID176869640
Molecular FormulaC7H17N3O2S
Molecular Weight207.30 g/mol
Exact Mass207.10
IUPAC Name1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine
SMILESCC(C)/N=C(/NS(C)(=O)=O)N(C)C
InChIInChI=1S/C7H17N3O2S/c1-6(2)8-7(10(3)4)9-13(5,11)12/h6H,1-5H3,(H,8,9)
InChIKeyUALJQOSHOWIWBC-UHFFFAOYSA-N
XLogP-0.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine?
The IUPAC name of 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine (CID 176869640) is 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine.
What is the SMILES notation for 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine?
The canonical SMILES for 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine is CC(C)/N=C(/NS(C)(=O)=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine?
The InChIKey is UALJQOSHOWIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O2S/c1-6(2)8-7(10(3)4)9-13(5,11)12/h6H,1-5H3,(H,8,9).
What are the key properties of 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine?
1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine has a molecular weight of 207.30 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-methylsulfonyl-2-propan-2-ylguanidine is sourced from PubChem (CID 176869640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).