1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine

C10H20N4O2S — CID 136922175

IUPAC1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCNS(C)(=O)=O)NCC
InChIInChI=1S/C10H20N4O2S/c1-4-7-12-10(11-5-2)13-8-6-9-14-17(3,15)16/h1,14H,5-9H2,2-3H3,(H2,11,12,13)
InChIKeyAGNFBETXTKMSQB-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.89
Rot. Bonds7

About 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine

1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine (PubChem CID 136922175) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine
PubChem CID136922175
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCNS(C)(=O)=O)NCC
InChIInChI=1S/C10H20N4O2S/c1-4-7-12-10(11-5-2)13-8-6-9-14-17(3,15)16/h1,14H,5-9H2,2-3H3,(H2,11,12,13)
InChIKeyAGNFBETXTKMSQB-UHFFFAOYSA-N
XLogP-0.89
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
1-butan-2-yl-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 110944266
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-ynylguanidine
CID 136921879

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine (CID 136922175) is 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCCNS(C)(=O)=O)NCC.
What is the InChIKey of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine?
The InChIKey is AGNFBETXTKMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-4-7-12-10(11-5-2)13-8-6-9-14-17(3,15)16/h1,14H,5-9H2,2-3H3,(H2,11,12,13).
What are the key properties of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine has a molecular weight of 260.36 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).