(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

C14H21N5O2S2 — CID 88721361

IUPAC(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/[N+](=O)[O-])NCCSCc1nc(CN(C)C)cs1
InChIInChI=1S/C14H21N5O2S2/c1-4-5-15-13(9-19(20)21)16-6-7-22-11-14-17-12(10-23-14)8-18(2)3/h1,9-10,15-16H,5-8,11H2,2-3H3/b13-9-
InChIKeyRJASWHPOIWMSSY-LCYFTJDESA-N
MW355.49 g/mol
LogP1.33
Rot. Bonds11

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

(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88721361) has the molecular formula C14H21N5O2S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88721361
Molecular FormulaC14H21N5O2S2
Molecular Weight355.49 g/mol
Exact Mass355.11
IUPAC Name(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/[N+](=O)[O-])NCCSCc1nc(CN(C)C)cs1
InChIInChI=1S/C14H21N5O2S2/c1-4-5-15-13(9-19(20)21)16-6-7-22-11-14-17-12(10-23-14)8-18(2)3/h1,9-10,15-16H,5-8,11H2,2-3H3/b13-9-
InChIKeyRJASWHPOIWMSSY-LCYFTJDESA-N
XLogP1.33
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine with MolForge

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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'-[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'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783920
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
(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 23342758
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-[(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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of (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) is (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is C#CCN/C(=C/[N+](=O)[O-])NCCSCc1nc(CN(C)C)cs1.
What is the InChIKey of (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is RJASWHPOIWMSSY-LCYFTJDESA-N. The full InChI is InChI=1S/C14H21N5O2S2/c1-4-5-15-13(9-19(20)21)16-6-7-22-11-14-17-12(10-23-14)8-18(2)3/h1,9-10,15-16H,5-8,11H2,2-3H3/b13-9-.
What are the key properties of (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 355.49 g/mol, XLogP of 1.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88721361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).