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

C13H23N5O2S2 — CID 70363301

IUPAC1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C13H23N5O2S2/c1-14-12(7-18(19)20)15-5-4-6-21-9-11-10-22-13(16-11)8-17(2)3/h7,10,14-15H,4-6,8-9H2,1-3H3
InChIKeyDEUGJIGMQAWBRG-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.71
Rot. Bonds11

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

1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 70363301) has the molecular formula C13H23N5O2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID70363301
Molecular FormulaC13H23N5O2S2
Molecular Weight345.49 g/mol
Exact Mass345.13
IUPAC Name1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C13H23N5O2S2/c1-14-12(7-18(19)20)15-5-4-6-21-9-11-10-22-13(16-11)8-17(2)3/h7,10,14-15H,4-6,8-9H2,1-3H3
InChIKeyDEUGJIGMQAWBRG-UHFFFAOYSA-N
XLogP1.71
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 70363301) is 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCCSCc1csc(CN(C)C)n1.
What is the InChIKey of 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is DEUGJIGMQAWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S2/c1-14-12(7-18(19)20)15-5-4-6-21-9-11-10-22-13(16-11)8-17(2)3/h7,10,14-15H,4-6,8-9H2,1-3H3.
What are the key properties of 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 345.49 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70363301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).