1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea

C14H14N4O3S — CID 2957707

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1
InChIInChI=1S/C14H14N4O3S/c1-21-13-8-11(18(19)20)5-6-12(13)17-14(22)16-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H2,16,17,22)
InChIKeyDNQXSBZLYVYBAH-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.48
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea

1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 2957707) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID2957707
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1
InChIInChI=1S/C14H14N4O3S/c1-21-13-8-11(18(19)20)5-6-12(13)17-14(22)16-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H2,16,17,22)
InChIKeyDNQXSBZLYVYBAH-UHFFFAOYSA-N
XLogP2.48
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'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

(2-Methoxy-4-nitrophenyl)-3-pyrazin-2-yl-urea
CID 22046313
1-(2-Methoxy-4-nitrophenyl)-3-pyridin-3-ylurea
CID 2957723
N-isopropyl-N'-(2-methoxyphenyl)-N-(1-pyridin-2-ylethyl)thiourea
CID 4103199
N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 2842434
1-(3-Methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[(2-Methoxy-4-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 12004711
N-(3,4-dimethoxyphenyl)-N'-(2-pyridinylmethyl)thiourea
CID 971330
N-(2-methoxyphenyl)-5-nitropyridin-2-amine
CID 2849223
N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 2955141
1-(2-Methoxy-4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
CID 2956446
1-(3-Methoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 6465839
1-(2-Methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)urea
CID 24818607

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 2957707) is 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is DNQXSBZLYVYBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-21-13-8-11(18(19)20)5-6-12(13)17-14(22)16-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H2,16,17,22).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 318.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 2957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).