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

C12H21N5O2S2 — CID 4513

💊View drug profile → nizatidine
IUPAC1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChIKeySGXXNSQHWDMGGP-UHFFFAOYSA-N
MW331.47 g/mol
LogP1.32
Rot. Bonds10

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

1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 4513) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID4513
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChIKeySGXXNSQHWDMGGP-UHFFFAOYSA-N
XLogP1.32
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Nizax
CID 3033637
C12H21N5O2S2
CID 5353831
N'-(2-(((2-((Dimethylamino)methyl)-4-thiazolyl)methyl)thio)ethyl) nizatidine
CID 19370615
(E)-N~1~-[2-({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methanesulfinyl)ethyl]-N'~1~-methyl-2-nitroethene-1,1-diamine
CID 71751150
N-Methyl-N'-[2-[[[2-[(methylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine
CID 13121939
2-chloro-4-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
CID 14009845
NIZATIDINE_met010
CID 171115102
N-Desmethylnizatidine
CID 133957
Nizatidine sulfoxide
CID 77589293
N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
CID 52330067
Des(N'-methyl-2-nitro-1,1-ethenediamino) N'-Methylureido Nizatidine
CID 13121954
N'-methyl-2-nitro-N-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethanimidamide
CID 53892806

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 4513) is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1.
What is the InChIKey of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is SGXXNSQHWDMGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3.
What are the key properties of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 331.47 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 4513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).