1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine

C13H23N5O3S2 — CID 70485102

IUPAC1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
SMILESCOC(C)NC(=C[N+](=O)[O-])NCCCSCc1csc(CN)n1
InChIInChI=1S/C13H23N5O3S2/c1-10(21-2)16-12(7-18(19)20)15-4-3-5-22-8-11-9-23-13(6-14)17-11/h7,9-10,15-16H,3-6,8,14H2,1-2H3
InChIKeyWYMJRHRKIVZIIC-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.47
Rot. Bonds12

About 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine

1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine (PubChem CID 70485102) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
PubChem CID70485102
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC Name1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
SMILESCOC(C)NC(=C[N+](=O)[O-])NCCCSCc1csc(CN)n1
InChIInChI=1S/C13H23N5O3S2/c1-10(21-2)16-12(7-18(19)20)15-4-3-5-22-8-11-9-23-13(6-14)17-11/h7,9-10,15-16H,3-6,8,14H2,1-2H3
InChIKeyWYMJRHRKIVZIIC-UHFFFAOYSA-N
XLogP1.47
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
(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'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
(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
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-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide
CID 54525566

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine (CID 70485102) is 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine is COC(C)NC(=C[N+](=O)[O-])NCCCSCc1csc(CN)n1.
What is the InChIKey of 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine?
The InChIKey is WYMJRHRKIVZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-10(21-2)16-12(7-18(19)20)15-4-3-5-22-8-11-9-23-13(6-14)17-11/h7,9-10,15-16H,3-6,8,14H2,1-2H3.
What are the key properties of 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine?
1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine has a molecular weight of 361.49 g/mol, XLogP of 1.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70485102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).