1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea

C14H14N4O4S — CID 19686409

IUPAC1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C14H14N4O4S/c1-21-11-5-3-9(7-12(11)22-2)16-14(23)17-13-6-4-10(8-15-13)18(19)20/h3-8H,1-2H3,(H2,15,16,17,23)
InChIKeyQVXUQTDQFDFRPZ-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.82
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea (PubChem CID 19686409) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
PubChem CID19686409
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C14H14N4O4S/c1-21-11-5-3-9(7-12(11)22-2)16-14(23)17-13-6-4-10(8-15-13)18(19)20/h3-8H,1-2H3,(H2,15,16,17,23)
InChIKeyQVXUQTDQFDFRPZ-UHFFFAOYSA-N
XLogP2.82
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-(2-methoxy-5-methylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686414
1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686396
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
CID 23733552
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-(2,5-dimethoxyphenyl)-5-nitropyridin-2-amine
CID 3750418
3,5-dimethoxy-N-(5-nitro-2-pyridinyl)benzamide
CID 2862603
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea (CID 19686409) is 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea is COc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The InChIKey is QVXUQTDQFDFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-21-11-5-3-9(7-12(11)22-2)16-14(23)17-13-6-4-10(8-15-13)18(19)20/h3-8H,1-2H3,(H2,15,16,17,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea has a molecular weight of 334.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea is sourced from PubChem (CID 19686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).