1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea

C13H12N4O3S — CID 23733552

IUPAC1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H12N4O3S/c1-20-12-5-4-10(17(18)19)7-11(12)16-13(21)15-9-3-2-6-14-8-9/h2-8H,1H3,(H2,15,16,21)
InChIKeyKODBTGDPAUBHBU-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea

1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea (PubChem CID 23733552) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
PubChem CID23733552
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H12N4O3S/c1-20-12-5-4-10(17(18)19)7-11(12)16-13(21)15-9-3-2-6-14-8-9/h2-8H,1H3,(H2,15,16,21)
InChIKeyKODBTGDPAUBHBU-UHFFFAOYSA-N
XLogP2.81
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
CID 86665418
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
1-(2-methoxy-5-methylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686414
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686409
N-(2-chloro-3-pyridinyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108520495
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea (CID 23733552) is 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea is COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea?
The InChIKey is KODBTGDPAUBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-20-12-5-4-10(17(18)19)7-11(12)16-13(21)15-9-3-2-6-14-8-9/h2-8H,1H3,(H2,15,16,21).
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea?
1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea has a molecular weight of 304.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 23733552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).