methyl N-[butyl(methyl)carbamoyl]carbamimidothioate

C8H17N3OS — CID 173453315

IUPACmethyl N-[butyl(methyl)carbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)CCCC)SC
InChIInChI=1S/C8H17N3OS/c1-4-5-6-11(2)8(12)10-7(9)13-3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyNSHFUUGLGZWVSQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.73
Rot. Bonds3

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

methyl N-[butyl(methyl)carbamoyl]carbamimidothioate (PubChem CID 173453315) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl N-[butyl(methyl)carbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[butyl(methyl)carbamoyl]carbamimidothioate
PubChem CID173453315
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Namemethyl N-[butyl(methyl)carbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)N(C)CCCC)SC
InChIInChI=1S/C8H17N3OS/c1-4-5-6-11(2)8(12)10-7(9)13-3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyNSHFUUGLGZWVSQ-UHFFFAOYSA-N
XLogP1.73
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.73
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-[butyl(methyl)carbamoyl]carbamimidothioate?
The IUPAC name of methyl N-[butyl(methyl)carbamoyl]carbamimidothioate (CID 173453315) is methyl N-[butyl(methyl)carbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N-[butyl(methyl)carbamoyl]carbamimidothioate?
The canonical SMILES for methyl N-[butyl(methyl)carbamoyl]carbamimidothioate is [H]/N=C(/NC(=O)N(C)CCCC)SC.
What is the InChIKey of methyl N-[butyl(methyl)carbamoyl]carbamimidothioate?
The InChIKey is NSHFUUGLGZWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-4-5-6-11(2)8(12)10-7(9)13-3/h4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of methyl N-[butyl(methyl)carbamoyl]carbamimidothioate?
methyl N-[butyl(methyl)carbamoyl]carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[butyl(methyl)carbamoyl]carbamimidothioate is sourced from PubChem (CID 173453315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).