N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide

C13H23N5O3S2 — CID 54525566

IUPACN-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide
SMILESCNCc1nc(CSCCC/N=C(\C[N+](=O)[O-])NCCO)cs1
InChIInChI=1S/C13H23N5O3S2/c1-14-7-13-17-11(10-23-13)9-22-6-2-3-15-12(8-18(20)21)16-4-5-19/h10,14,19H,2-9H2,1H3,(H,15,16)
InChIKeyYSWIUGUOUGXGCB-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.74
Rot. Bonds12

About N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide

N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide (PubChem CID 54525566) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide
PubChem CID54525566
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC NameN-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide
SMILESCNCc1nc(CSCCC/N=C(\C[N+](=O)[O-])NCCO)cs1
InChIInChI=1S/C13H23N5O3S2/c1-14-7-13-17-11(10-23-13)9-22-6-2-3-15-12(8-18(20)21)16-4-5-19/h10,14,19H,2-9H2,1H3,(H,15,16)
InChIKeyYSWIUGUOUGXGCB-UHFFFAOYSA-N
XLogP0.74
TPSA112.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
(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
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257
1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70485102
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
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54260712
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide?
The IUPAC name of N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide (CID 54525566) is N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide?
The canonical SMILES for N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide is CNCc1nc(CSCCC/N=C(\C[N+](=O)[O-])NCCO)cs1.
What is the InChIKey of N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide?
The InChIKey is YSWIUGUOUGXGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-14-7-13-17-11(10-23-13)9-22-6-2-3-15-12(8-18(20)21)16-4-5-19/h10,14,19H,2-9H2,1H3,(H,15,16).
What are the key properties of N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide?
N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide has a molecular weight of 361.49 g/mol, XLogP of 0.74, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N'-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-2-nitroethanimidamide is sourced from PubChem (CID 54525566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).