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

C14H25N5O3S2 — CID 70482832

IUPAC1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
SMILESCOCCNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C14H25N5O3S2/c1-18(2)9-14-17-12(11-24-14)10-23-7-5-16-13(8-19(20)21)15-4-6-22-3/h8,11,15-16H,4-7,9-10H2,1-3H3
InChIKeyISCPBEVKDAZVNA-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.34
Rot. Bonds13

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

1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine (PubChem CID 70482832) has the molecular formula C14H25N5O3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
PubChem CID70482832
Molecular FormulaC14H25N5O3S2
Molecular Weight375.52 g/mol
Exact Mass375.14
IUPAC Name1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
SMILESCOCCNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C14H25N5O3S2/c1-18(2)9-14-17-12(11-24-14)10-23-7-5-16-13(8-19(20)21)15-4-6-22-3/h8,11,15-16H,4-7,9-10H2,1-3H3
InChIKeyISCPBEVKDAZVNA-UHFFFAOYSA-N
XLogP1.34
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(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-[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
(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
1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70485102
(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-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 139789732
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 172890246

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine (CID 70482832) is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine is COCCNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1.
What is the InChIKey of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine?
The InChIKey is ISCPBEVKDAZVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S2/c1-18(2)9-14-17-12(11-24-14)10-23-7-5-16-13(8-19(20)21)15-4-6-22-3/h8,11,15-16H,4-7,9-10H2,1-3H3.
What are the key properties of 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine?
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine has a molecular weight of 375.52 g/mol, XLogP of 1.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70482832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).