2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine

C14H19N5O3S4 — CID 70620510

IUPAC2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1nccs1)NCCS(=O)Cc1nccs1
InChIInChI=1S/C14H19N5O3S4/c20-19(21)9-12(15-1-5-23-10-13-17-2-6-24-13)16-4-8-26(22)11-14-18-3-7-25-14/h2-3,6-7,9,15-16H,1,4-5,8,10-11H2
InChIKeyGCCHDHAOERBUMD-UHFFFAOYSA-N
MW433.61 g/mol
LogP2.04
Rot. Bonds13

About 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine

2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine (PubChem CID 70620510) has the molecular formula C14H19N5O3S4 and a molecular weight of 433.61 g/mol. Its IUPAC name is 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
PubChem CID70620510
Molecular FormulaC14H19N5O3S4
Molecular Weight433.61 g/mol
Exact Mass433.04
IUPAC Name2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1nccs1)NCCS(=O)Cc1nccs1
InChIInChI=1S/C14H19N5O3S4/c20-19(21)9-12(15-1-5-23-10-13-17-2-6-24-13)16-4-8-26(22)11-14-18-3-7-25-14/h2-3,6-7,9,15-16H,1,4-5,8,10-11H2
InChIKeyGCCHDHAOERBUMD-UHFFFAOYSA-N
XLogP2.04
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine
CID 70621219
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623595
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
CID 88679811
(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-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 23342758
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
(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-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
(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

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine?
The IUPAC name of 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine (CID 70620510) is 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine.
What is the SMILES notation for 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine?
The canonical SMILES for 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine is O=[N+]([O-])C=C(NCCSCc1nccs1)NCCS(=O)Cc1nccs1.
What is the InChIKey of 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine?
The InChIKey is GCCHDHAOERBUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S4/c20-19(21)9-12(15-1-5-23-10-13-17-2-6-24-13)16-4-8-26(22)11-14-18-3-7-25-14/h2-3,6-7,9,15-16H,1,4-5,8,10-11H2.
What are the key properties of 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine?
2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine has a molecular weight of 433.61 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine is sourced from PubChem (CID 70620510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).