1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

C13H18N6O2S2 — CID 139789732

IUPAC1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(Cc2ccn[nH]2)n1
InChIInChI=1S/C13H18N6O2S2/c1-14-12(7-19(20)21)15-4-5-22-8-11-9-23-13(17-11)6-10-2-3-16-18-10/h2-3,7,9,14-15H,4-6,8H2,1H3,(H,16,18)
InChIKeyAAIGCTDYKPTEIC-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.57
Rot. Bonds10

About 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (PubChem CID 139789732) has the molecular formula C13H18N6O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
PubChem CID139789732
Molecular FormulaC13H18N6O2S2
Molecular Weight354.46 g/mol
Exact Mass354.09
IUPAC Name1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(Cc2ccn[nH]2)n1
InChIInChI=1S/C13H18N6O2S2/c1-14-12(7-19(20)21)15-4-5-22-8-11-9-23-13(17-11)6-10-2-3-16-18-10/h2-3,7,9,14-15H,4-6,8H2,1H3,(H,16,18)
InChIKeyAAIGCTDYKPTEIC-UHFFFAOYSA-N
XLogP1.57
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
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'}

Analyze 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine 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

(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
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
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-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70485102
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88721361
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The IUPAC name of 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (CID 139789732) is 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The canonical SMILES for 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCSCc1csc(Cc2ccn[nH]2)n1.
What is the InChIKey of 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The InChIKey is AAIGCTDYKPTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S2/c1-14-12(7-19(20)21)15-4-5-22-8-11-9-23-13(17-11)6-10-2-3-16-18-10/h2-3,7,9,14-15H,4-6,8H2,1H3,(H,16,18).
What are the key properties of 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine has a molecular weight of 354.46 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is sourced from PubChem (CID 139789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).