[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine

C19H21N5O2S — CID 22130071

IUPAC[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
SMILESCC(C)c1nc(CN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O2S/c1-13(2)18-19(27-16-7-3-6-15(9-16)24(25)26)23(17(10-20)22-18)12-14-5-4-8-21-11-14/h3-9,11,13H,10,12,20H2,1-2H3
InChIKeyDPWTURRHUQOUBV-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.97
Rot. Bonds7

About [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine

[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine (PubChem CID 22130071) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
PubChem CID22130071
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
SMILESCC(C)c1nc(CN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O2S/c1-13(2)18-19(27-16-7-3-6-15(9-16)24(25)26)23(17(10-20)22-18)12-14-5-4-8-21-11-14/h3-9,11,13H,10,12,20H2,1-2H3
InChIKeyDPWTURRHUQOUBV-UHFFFAOYSA-N
XLogP3.97
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine?
The IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine (CID 22130071) is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine?
The canonical SMILES for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine is CC(C)c1nc(CN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine?
The InChIKey is DPWTURRHUQOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13(2)18-19(27-16-7-3-6-15(9-16)24(25)26)23(17(10-20)22-18)12-14-5-4-8-21-11-14/h3-9,11,13H,10,12,20H2,1-2H3.
What are the key properties of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine?
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine has a molecular weight of 383.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine is sourced from PubChem (CID 22130071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).