2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid

C8H16N2O2S — CID 123574264

IUPAC2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid
SMILESC/N=C(\NCC(C)C)SCC(=O)O
InChIInChI=1S/C8H16N2O2S/c1-6(2)4-10-8(9-3)13-5-7(11)12/h6H,4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyHCZGONKVYSUQCX-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.04
Rot. Bonds4

About 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid

2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid (PubChem CID 123574264) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid
PubChem CID123574264
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid
SMILESC/N=C(\NCC(C)C)SCC(=O)O
InChIInChI=1S/C8H16N2O2S/c1-6(2)4-10-8(9-3)13-5-7(11)12/h6H,4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyHCZGONKVYSUQCX-UHFFFAOYSA-N
XLogP1.04
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.04
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 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid (CID 123574264) is 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid is C/N=C(\NCC(C)C)SCC(=O)O.
What is the InChIKey of 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid?
The InChIKey is HCZGONKVYSUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(2)4-10-8(9-3)13-5-7(11)12/h6H,4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid?
2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123574264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).