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

C12H21N5O3S — CID 173433557

IUPAC1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
SMILESCc1cc(CSCCNC(N)=N[N+](=O)[O-])oc1CN(C)C
InChIInChI=1S/C12H21N5O3S/c1-9-6-10(20-11(9)7-16(2)3)8-21-5-4-14-12(13)15-17(18)19/h6H,4-5,7-8H2,1-3H3,(H3,13,14,15)
InChIKeyAKHGASHZHKKHTR-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.98
Rot. Bonds8

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

1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine (PubChem CID 173433557) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
PubChem CID173433557
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
SMILESCc1cc(CSCCNC(N)=N[N+](=O)[O-])oc1CN(C)C
InChIInChI=1S/C12H21N5O3S/c1-9-6-10(20-11(9)7-16(2)3)8-21-5-4-14-12(13)15-17(18)19/h6H,4-5,7-8H2,1-3H3,(H3,13,14,15)
InChIKeyAKHGASHZHKKHTR-UHFFFAOYSA-N
XLogP0.98
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70544882
2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
CID 20570913
N-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyltetrazol-5-amine
CID 12797459
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70430247
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 56979257
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 66753191

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine (CID 173433557) is 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine is Cc1cc(CSCCNC(N)=N[N+](=O)[O-])oc1CN(C)C.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine?
The InChIKey is AKHGASHZHKKHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-9-6-10(20-11(9)7-16(2)3)8-21-5-4-14-12(13)15-17(18)19/h6H,4-5,7-8H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine?
1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine has a molecular weight of 315.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine is sourced from PubChem (CID 173433557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).