propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide

C14H30IN3O2S — CID 111627085

IUPACpropan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)OC(C)C.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-15-14(16-9-6-7-11-20-4)17-10-8-13(18)19-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyKBVKOIDJBCJMAL-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.64
Rot. Bonds10

About propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111627085) has the molecular formula C14H30IN3O2S and a molecular weight of 431.38 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111627085
Molecular FormulaC14H30IN3O2S
Molecular Weight431.38 g/mol
Exact Mass431.11
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)OC(C)C.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-15-14(16-9-6-7-11-20-4)17-10-8-13(18)19-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyKBVKOIDJBCJMAL-UHFFFAOYSA-N
XLogP2.64
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111344168
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111627085) is propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\CCCCSC)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is KBVKOIDJBCJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.HI/c1-5-15-14(16-9-6-7-11-20-4)17-10-8-13(18)19-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 431.38 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111627085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).