1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea

C14H13N3O4S — CID 108886341

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1S
InChIInChI=1S/C14H13N3O4S/c1-21-12-8-9(17(19)20)6-7-10(12)15-14(18)16-11-4-2-3-5-13(11)22/h2-8,22H,1H3,(H2,15,16,18)
InChIKeyIKEKRRCJSCCGNZ-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.54
Rot. Bonds4

About 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea

1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea (PubChem CID 108886341) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
PubChem CID108886341
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1S
InChIInChI=1S/C14H13N3O4S/c1-21-12-8-9(17(19)20)6-7-10(12)15-14(18)16-11-4-2-3-5-13(11)22/h2-8,22H,1H3,(H2,15,16,18)
InChIKeyIKEKRRCJSCCGNZ-UHFFFAOYSA-N
XLogP3.54
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.54
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
1-(2-methoxy-4-nitrophenyl)-3-(1,2-oxazol-3-yl)urea
CID 17282033
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
1-(2-methoxy-4-nitrophenyl)-3-[(E)-2-(2-methoxyphenyl)ethenyl]urea
CID 108903913

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea (CID 108886341) is 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1S.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The InChIKey is IKEKRRCJSCCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-21-12-8-9(17(19)20)6-7-10(12)15-14(18)16-11-4-2-3-5-13(11)22/h2-8,22H,1H3,(H2,15,16,18).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea has a molecular weight of 319.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).