1,1-dimethyl-3-(2-nitrophenyl)thiourea

C9H11N3O2S — CID 60641037

IUPAC1,1-dimethyl-3-(2-nitrophenyl)thiourea
SMILESCN(C)C(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-5-3-4-6-8(7)12(13)14/h3-6H,1-2H3,(H,10,15)
InChIKeyDBFMUPPPPIFGTL-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.85
Rot. Bonds2

About 1,1-dimethyl-3-(2-nitrophenyl)thiourea

1,1-dimethyl-3-(2-nitrophenyl)thiourea (PubChem CID 60641037) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-nitrophenyl)thiourea
PubChem CID60641037
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1,1-dimethyl-3-(2-nitrophenyl)thiourea
SMILESCN(C)C(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-5-3-4-6-8(7)12(13)14/h3-6H,1-2H3,(H,10,15)
InChIKeyDBFMUPPPPIFGTL-UHFFFAOYSA-N
XLogP1.85
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(2E,4E)-N-(2-nitrophenyl)hexa-2,4-dienamide
CID 11436192
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
CID 117063123
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
1-(2-nitrophenyl)-3-propylurea
CID 31682023

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(2-nitrophenyl)thiourea (CID 60641037) is 1,1-dimethyl-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(2-nitrophenyl)thiourea is CN(C)C(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-3-(2-nitrophenyl)thiourea?
The InChIKey is DBFMUPPPPIFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-5-3-4-6-8(7)12(13)14/h3-6H,1-2H3,(H,10,15).
What are the key properties of 1,1-dimethyl-3-(2-nitrophenyl)thiourea?
1,1-dimethyl-3-(2-nitrophenyl)thiourea has a molecular weight of 225.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 60641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).