propan-2-yl 4-carbamimidoylsulfanylbutanoate

C8H16N2O2S — CID 71563976

IUPACpropan-2-yl 4-carbamimidoylsulfanylbutanoate
SMILES[H]/N=C(\N)SCCCC(=O)OC(C)C
InChIInChI=1S/C8H16N2O2S/c1-6(2)12-7(11)4-3-5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)
InChIKeyOLELPPISSQIGOK-UHFFFAOYSA-N
MW204.30 g/mol
LogP1.34
Rot. Bonds5

About propan-2-yl 4-carbamimidoylsulfanylbutanoate

propan-2-yl 4-carbamimidoylsulfanylbutanoate (PubChem CID 71563976) has the molecular formula C8H16N2O2S and a molecular weight of 204.30 g/mol. Its IUPAC name is propan-2-yl 4-carbamimidoylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-carbamimidoylsulfanylbutanoate
PubChem CID71563976
Molecular FormulaC8H16N2O2S
Molecular Weight204.30 g/mol
Exact Mass204.09
IUPAC Namepropan-2-yl 4-carbamimidoylsulfanylbutanoate
SMILES[H]/N=C(\N)SCCCC(=O)OC(C)C
InChIInChI=1S/C8H16N2O2S/c1-6(2)12-7(11)4-3-5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)
InChIKeyOLELPPISSQIGOK-UHFFFAOYSA-N
XLogP1.34
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)propyl carbamimidothioate
CID 103415011
4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
CID 54611773
propan-2-yloxymethyl carbamimidothioate
CID 55288893
3-ethoxypropyl carbamimidothioate
CID 65212394
methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
CID 83083454
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
propan-2-yl 4-sulfanylbutanoate
CID 57187047
6-hydroxyhexyl carbamimidothioate
CID 15370310
propan-2-yl 4-chlorobutanoate
CID 527700
3,3-diethoxypropyl carbamimidothioate
CID 81090658
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-carbamimidoylsulfanylbutanoate?
The IUPAC name of propan-2-yl 4-carbamimidoylsulfanylbutanoate (CID 71563976) is propan-2-yl 4-carbamimidoylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 4-carbamimidoylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 4-carbamimidoylsulfanylbutanoate is [H]/N=C(\N)SCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-carbamimidoylsulfanylbutanoate?
The InChIKey is OLELPPISSQIGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(2)12-7(11)4-3-5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10).
What are the key properties of propan-2-yl 4-carbamimidoylsulfanylbutanoate?
propan-2-yl 4-carbamimidoylsulfanylbutanoate has a molecular weight of 204.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-carbamimidoylsulfanylbutanoate is sourced from PubChem (CID 71563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).