ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate

C10H17N3S — CID 90852685

IUPACethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate
SMILES[H]/N=C(\CC)N(C)/C(=N/C(C)C)SC#C
InChIInChI=1S/C10H17N3S/c1-6-9(11)13(5)10(14-7-2)12-8(3)4/h2,8,11H,6H2,1,3-5H3/b11-9+,12-10-
InChIKeyDZFZZAASKZGUEM-IXIPZQGVSA-N
MW211.33 g/mol
LogP2.39
Rot. Bonds2

About ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate

ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate (PubChem CID 90852685) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Nameethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate
PubChem CID90852685
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Nameethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate
SMILES[H]/N=C(\CC)N(C)/C(=N/C(C)C)SC#C
InChIInChI=1S/C10H17N3S/c1-6-9(11)13(5)10(14-7-2)12-8(3)4/h2,8,11H,6H2,1,3-5H3/b11-9+,12-10-
InChIKeyDZFZZAASKZGUEM-IXIPZQGVSA-N
XLogP2.39
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate (CID 90852685) is ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate is [H]/N=C(\CC)N(C)/C(=N/C(C)C)SC#C.
What is the InChIKey of ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate?
The InChIKey is DZFZZAASKZGUEM-IXIPZQGVSA-N. The full InChI is InChI=1S/C10H17N3S/c1-6-9(11)13(5)10(14-7-2)12-8(3)4/h2,8,11H,6H2,1,3-5H3/b11-9+,12-10-.
What are the key properties of ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate?
ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate has a molecular weight of 211.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N-methyl-N-propanimidoyl-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 90852685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).