2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine

C14H26N4O3S2 — CID 20570913

IUPAC2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
SMILESCc1cc(CSCC/N=C(\N)N(C)S(C)(=O)=O)oc1CN(C)C
InChIInChI=1S/C14H26N4O3S2/c1-11-8-12(21-13(11)9-17(2)3)10-22-7-6-16-14(15)18(4)23(5,19)20/h8H,6-7,9-10H2,1-5H3,(H2,15,16)
InChIKeyQAQQWWYGTQHJRY-UHFFFAOYSA-N
MW362.52 g/mol
LogP1.09
Rot. Bonds8

About 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine

2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine (PubChem CID 20570913) has the molecular formula C14H26N4O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
PubChem CID20570913
Molecular FormulaC14H26N4O3S2
Molecular Weight362.52 g/mol
Exact Mass362.14
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
SMILESCc1cc(CSCC/N=C(\N)N(C)S(C)(=O)=O)oc1CN(C)C
InChIInChI=1S/C14H26N4O3S2/c1-11-8-12(21-13(11)9-17(2)3)10-22-7-6-16-14(15)18(4)23(5,19)20/h8H,6-7,9-10H2,1-5H3,(H2,15,16)
InChIKeyQAQQWWYGTQHJRY-UHFFFAOYSA-N
XLogP1.09
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
CID 173433557
N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 56979257
N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine
CID 12797459
1-[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-4-methylfuran-2-yl]-N,N-dimethylmethanamine
CID 135849639
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 161171179
methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
CID 134132168
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173364271
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70544882
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine
CID 88699413
5-(2-aminoethylsulfanylmethyl)-N,3-dimethylfuran-2-carboxamide
CID 20570910
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine (CID 20570913) is 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine is Cc1cc(CSCC/N=C(\N)N(C)S(C)(=O)=O)oc1CN(C)C.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine?
The InChIKey is QAQQWWYGTQHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S2/c1-11-8-12(21-13(11)9-17(2)3)10-22-7-6-16-14(15)18(4)23(5,19)20/h8H,6-7,9-10H2,1-5H3,(H2,15,16).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine?
2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine has a molecular weight of 362.52 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine is sourced from PubChem (CID 20570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).