[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea

C20H22N6O3S — CID 67640764

IUPAC[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea
SMILESCC(C)(Sc1cccc([N+](=O)[O-])c1)c1cnc(CNC(N)=O)n1Cc1cccnc1
InChIInChI=1S/C20H22N6O3S/c1-20(2,30-16-7-3-6-15(9-16)26(28)29)17-11-23-18(12-24-19(21)27)25(17)13-14-5-4-8-22-10-14/h3-11H,12-13H2,1-2H3,(H3,21,24,27)
InChIKeyRVCYOVIBEMRYJO-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.43
Rot. Bonds8

About [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea

[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea (PubChem CID 67640764) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea.

Molecular Properties

Compound Name[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea
PubChem CID67640764
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea
SMILESCC(C)(Sc1cccc([N+](=O)[O-])c1)c1cnc(CNC(N)=O)n1Cc1cccnc1
InChIInChI=1S/C20H22N6O3S/c1-20(2,30-16-7-3-6-15(9-16)26(28)29)17-11-23-18(12-24-19(21)27)25(17)13-14-5-4-8-22-10-14/h3-11H,12-13H2,1-2H3,(H3,21,24,27)
InChIKeyRVCYOVIBEMRYJO-UHFFFAOYSA-N
XLogP3.43
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
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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Related Compounds

[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
[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]methylidenehydrazine
CID 141034452
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 84747317
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
N'-[(3-nitrophenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 3102319
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea?
The IUPAC name of [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea (CID 67640764) is [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea.
What is the SMILES notation for [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea?
The canonical SMILES for [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea is CC(C)(Sc1cccc([N+](=O)[O-])c1)c1cnc(CNC(N)=O)n1Cc1cccnc1.
What is the InChIKey of [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea?
The InChIKey is RVCYOVIBEMRYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-20(2,30-16-7-3-6-15(9-16)26(28)29)17-11-23-18(12-24-19(21)27)25(17)13-14-5-4-8-22-10-14/h3-11H,12-13H2,1-2H3,(H3,21,24,27).
What are the key properties of [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea?
[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea has a molecular weight of 426.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea is sourced from PubChem (CID 67640764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).