1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea

C15H16N4O4S — CID 23762905

IUPAC1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H16N4O4S/c20-9-13(18-15(24)17-11-2-1-7-16-8-11)14(21)10-3-5-12(6-4-10)19(22)23/h1-8,13-14,20-21H,9H2,(H2,17,18,24)
InChIKeyOZXAEQVWMCYRHY-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.37
Rot. Bonds6

About 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea

1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea (PubChem CID 23762905) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea
PubChem CID23762905
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H16N4O4S/c20-9-13(18-15(24)17-11-2-1-7-16-8-11)14(21)10-3-5-12(6-4-10)19(22)23/h1-8,13-14,20-21H,9H2,(H2,17,18,24)
InChIKeyOZXAEQVWMCYRHY-UHFFFAOYSA-N
XLogP1.37
TPSA120.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
CID 3543721
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
CID 163355728
1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
CID 23733552
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea (CID 23762905) is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea is O=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2cccnc2)cc1.
What is the InChIKey of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea?
The InChIKey is OZXAEQVWMCYRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c20-9-13(18-15(24)17-11-2-1-7-16-8-11)14(21)10-3-5-12(6-4-10)19(22)23/h1-8,13-14,20-21H,9H2,(H2,17,18,24).
What are the key properties of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea?
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea has a molecular weight of 348.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 23762905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).