N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide

C13H23N5O2S2 — CID 54284358

IUPACN-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1nc(CN(C)C)sc1C
InChIInChI=1S/C13H23N5O2S2/c1-10-11(16-13(22-10)8-17(3)4)9-21-6-5-15-12(14-2)7-18(19)20/h5-9H2,1-4H3,(H,14,15)
InChIKeyRTBBLHNVNFXAGB-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.64
Rot. Bonds9

About N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide

N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide (PubChem CID 54284358) has the molecular formula C13H23N5O2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
PubChem CID54284358
Molecular FormulaC13H23N5O2S2
Molecular Weight345.49 g/mol
Exact Mass345.13
IUPAC NameN-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1nc(CN(C)C)sc1C
InChIInChI=1S/C13H23N5O2S2/c1-10-11(16-13(22-10)8-17(3)4)9-21-6-5-15-12(14-2)7-18(19)20/h5-9H2,1-4H3,(H,14,15)
InChIKeyRTBBLHNVNFXAGB-UHFFFAOYSA-N
XLogP1.64
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54066319
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide
CID 54107957
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 54134502
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-N'-methyl-2-nitroethanimidamide
CID 54395993
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The IUPAC name of N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide (CID 54284358) is N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide is C/N=C(\C[N+](=O)[O-])NCCSCc1nc(CN(C)C)sc1C.
What is the InChIKey of N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The InChIKey is RTBBLHNVNFXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S2/c1-10-11(16-13(22-10)8-17(3)4)9-21-6-5-15-12(14-2)7-18(19)20/h5-9H2,1-4H3,(H,14,15).
What are the key properties of N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide has a molecular weight of 345.49 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54284358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).