methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate

C6H13N3OS — CID 163190790

IUPACmethyl N-[ethyl(methyl)carbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)CC)SC
InChIInChI=1S/C6H13N3OS/c1-4-9(2)6(10)8-5(7)11-3/h4H2,1-3H3,(H2,7,8,10)
InChIKeyBLVUQLVJKZDDBN-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.95
Rot. Bonds1

About methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate

methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate (PubChem CID 163190790) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[ethyl(methyl)carbamoyl]carbamimidothioate
PubChem CID163190790
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Namemethyl N-[ethyl(methyl)carbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)CC)SC
InChIInChI=1S/C6H13N3OS/c1-4-9(2)6(10)8-5(7)11-3/h4H2,1-3H3,(H2,7,8,10)
InChIKeyBLVUQLVJKZDDBN-UHFFFAOYSA-N
XLogP0.95
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate?
The IUPAC name of methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate (CID 163190790) is methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate?
The canonical SMILES for methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate is [H]/N=C(/NC(=O)N(C)CC)SC.
What is the InChIKey of methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate?
The InChIKey is BLVUQLVJKZDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-4-9(2)6(10)8-5(7)11-3/h4H2,1-3H3,(H2,7,8,10).
What are the key properties of methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate?
methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate has a molecular weight of 175.26 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[ethyl(methyl)carbamoyl]carbamimidothioate is sourced from PubChem (CID 163190790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).