methanethiol;N-methyl-N-propan-2-ylethanimidamide

C7H18N2S — CID 170968535

IUPACmethanethiol;N-methyl-N-propan-2-ylethanimidamide
SMILESCS.[H]/N=C(\C)N(C)C(C)C
InChIInChI=1S/C6H14N2.CH4S/c1-5(2)8(4)6(3)7;1-2/h5,7H,1-4H3;2H,1H3/b7-6+;
InChIKeyPYGFUNDMZHKMFZ-UHDJGPCESA-N
MW162.30 g/mol
LogP1.87
Rot. Bonds1

About methanethiol;N-methyl-N-propan-2-ylethanimidamide

methanethiol;N-methyl-N-propan-2-ylethanimidamide (PubChem CID 170968535) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is methanethiol;N-methyl-N-propan-2-ylethanimidamide.

Molecular Properties

Compound Namemethanethiol;N-methyl-N-propan-2-ylethanimidamide
PubChem CID170968535
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC Namemethanethiol;N-methyl-N-propan-2-ylethanimidamide
SMILESCS.[H]/N=C(\C)N(C)C(C)C
InChIInChI=1S/C6H14N2.CH4S/c1-5(2)8(4)6(3)7;1-2/h5,7H,1-4H3;2H,1H3/b7-6+;
InChIKeyPYGFUNDMZHKMFZ-UHDJGPCESA-N
XLogP1.87
TPSA27.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;N-methyl-N-propan-2-ylethanimidamide?
The IUPAC name of methanethiol;N-methyl-N-propan-2-ylethanimidamide (CID 170968535) is methanethiol;N-methyl-N-propan-2-ylethanimidamide.
What is the SMILES notation for methanethiol;N-methyl-N-propan-2-ylethanimidamide?
The canonical SMILES for methanethiol;N-methyl-N-propan-2-ylethanimidamide is CS.[H]/N=C(\C)N(C)C(C)C.
What is the InChIKey of methanethiol;N-methyl-N-propan-2-ylethanimidamide?
The InChIKey is PYGFUNDMZHKMFZ-UHDJGPCESA-N. The full InChI is InChI=1S/C6H14N2.CH4S/c1-5(2)8(4)6(3)7;1-2/h5,7H,1-4H3;2H,1H3/b7-6+;.
What are the key properties of methanethiol;N-methyl-N-propan-2-ylethanimidamide?
methanethiol;N-methyl-N-propan-2-ylethanimidamide has a molecular weight of 162.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;N-methyl-N-propan-2-ylethanimidamide is sourced from PubChem (CID 170968535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).