1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea

C10H13N3O5S — CID 91484411

IUPAC1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
SMILESC=S(C)(=O)NC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C10H13N3O5S/c1-18-9-5-4-7(13(15)16)6-8(9)11-10(14)12-19(2,3)17/h4-6H,2H2,1,3H3,(H2,11,12,14,17)
InChIKeyCTWRQYDMCZPYNV-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.99
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea

1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea (PubChem CID 91484411) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
PubChem CID91484411
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
SMILESC=S(C)(=O)NC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C10H13N3O5S/c1-18-9-5-4-7(13(15)16)6-8(9)11-10(14)12-19(2,3)17/h4-6H,2H2,1,3H3,(H2,11,12,14,17)
InChIKeyCTWRQYDMCZPYNV-UHFFFAOYSA-N
XLogP0.99
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.99
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-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea (CID 91484411) is 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea is C=S(C)(=O)NC(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?
The InChIKey is CTWRQYDMCZPYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-18-9-5-4-7(13(15)16)6-8(9)11-10(14)12-19(2,3)17/h4-6H,2H2,1,3H3,(H2,11,12,14,17).
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?
1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea has a molecular weight of 287.30 g/mol, XLogP of 0.99, 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-(methyl-methylidene-oxo-λ6-sulfanyl)urea is sourced from PubChem (CID 91484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).