1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine

C16H22N4O2S — CID 54099823

IUPAC1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
SMILESCCn1c(CNC)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O2S/c1-5-19-14(10-17-4)18-15(11(2)3)16(19)23-13-8-6-7-12(9-13)20(21)22/h6-9,11,17H,5,10H2,1-4H3
InChIKeyMZTOYFMBDMQKOF-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.81
Rot. Bonds7

About 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine

1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine (PubChem CID 54099823) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
PubChem CID54099823
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
SMILESCCn1c(CNC)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O2S/c1-5-19-14(10-17-4)18-15(11(2)3)16(19)23-13-8-6-7-12(9-13)20(21)22/h6-9,11,17H,5,10H2,1-4H3
InChIKeyMZTOYFMBDMQKOF-UHFFFAOYSA-N
XLogP3.81
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
1-ethyl-2-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazole;2-methyloxaziridine-3-thione
CID 22130669
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
CID 141034452
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
N-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]methyl]methanesulfonamide
CID 22130166

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine (CID 54099823) is 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine is CCn1c(CNC)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine?
The InChIKey is MZTOYFMBDMQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-5-19-14(10-17-4)18-15(11(2)3)16(19)23-13-8-6-7-12(9-13)20(21)22/h6-9,11,17H,5,10H2,1-4H3.
What are the key properties of 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine?
1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine has a molecular weight of 334.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 54099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).