methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate

C14H29N3O2S — CID 111628168

IUPACmethyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(/NCCCCCC(=O)OC)NCCCCSC
InChIInChI=1S/C14H29N3O2S/c1-15-14(17-11-7-8-12-20-3)16-10-6-4-5-9-13(18)19-2/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyMWUXHWKVFTVLPK-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.03
Rot. Bonds11

About methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate

methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate (PubChem CID 111628168) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
PubChem CID111628168
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC Namemethyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(/NCCCCCC(=O)OC)NCCCCSC
InChIInChI=1S/C14H29N3O2S/c1-15-14(17-11-7-8-12-20-3)16-10-6-4-5-9-13(18)19-2/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyMWUXHWKVFTVLPK-UHFFFAOYSA-N
XLogP2.03
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.03
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'}

Analyze methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111627740
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate (CID 111628168) is methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate is C/N=C(/NCCCCCC(=O)OC)NCCCCSC.
What is the InChIKey of methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate?
The InChIKey is MWUXHWKVFTVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-15-14(17-11-7-8-12-20-3)16-10-6-4-5-9-13(18)19-2/h4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate?
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate has a molecular weight of 303.47 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111628168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).