(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

C11H14BrN5O2S — CID 23342758

IUPAC(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/[N+](=O)[O-])NCCSCc1[nH]cnc1Br
InChIInChI=1S/C11H14BrN5O2S/c1-2-3-13-10(6-17(18)19)14-4-5-20-7-9-11(12)16-8-15-9/h1,6,8,13-14H,3-5,7H2,(H,15,16)/b10-6-
InChIKeyIHCAOXAGEJKFAB-POHAHGRESA-N
MW360.24 g/mol
LogP1.29
Rot. Bonds9

About (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 23342758) has the molecular formula C11H14BrN5O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID23342758
Molecular FormulaC11H14BrN5O2S
Molecular Weight360.24 g/mol
Exact Mass359.01
IUPAC Name(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/[N+](=O)[O-])NCCSCc1[nH]cnc1Br
InChIInChI=1S/C11H14BrN5O2S/c1-2-3-13-10(6-17(18)19)14-4-5-20-7-9-11(12)16-8-15-9/h1,6,8,13-14H,3-5,7H2,(H,15,16)/b10-6-
InChIKeyIHCAOXAGEJKFAB-POHAHGRESA-N
XLogP1.29
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
(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
[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507755
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
1-N-[2-[[5-(diethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783918
1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88785073
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
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-[[5-[(N-methylanilino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782852
1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782708
1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783920

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (CID 23342758) is (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is C#CCN/C(=C/[N+](=O)[O-])NCCSCc1[nH]cnc1Br.
What is the InChIKey of (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is IHCAOXAGEJKFAB-POHAHGRESA-N. The full InChI is InChI=1S/C11H14BrN5O2S/c1-2-3-13-10(6-17(18)19)14-4-5-20-7-9-11(12)16-8-15-9/h1,6,8,13-14H,3-5,7H2,(H,15,16)/b10-6-.
What are the key properties of (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 360.24 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 23342758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).