(2,6-dimethyl-4-nitrophenyl)thiourea

C9H11N3O2S — CID 169356550

IUPAC(2,6-dimethyl-4-nitrophenyl)thiourea
SMILESCc1cc([N+](=O)[O-])cc(C)c1NC(N)=S
InChIInChI=1S/C9H11N3O2S/c1-5-3-7(12(13)14)4-6(2)8(5)11-9(10)15/h3-4H,1-2H3,(H3,10,11,15)
InChIKeyVOIRIGVYTPEPOI-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.87
Rot. Bonds2

About (2,6-dimethyl-4-nitrophenyl)thiourea

(2,6-dimethyl-4-nitrophenyl)thiourea (PubChem CID 169356550) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is (2,6-dimethyl-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name(2,6-dimethyl-4-nitrophenyl)thiourea
PubChem CID169356550
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name(2,6-dimethyl-4-nitrophenyl)thiourea
SMILESCc1cc([N+](=O)[O-])cc(C)c1NC(N)=S
InChIInChI=1S/C9H11N3O2S/c1-5-3-7(12(13)14)4-6(2)8(5)11-9(10)15/h3-4H,1-2H3,(H3,10,11,15)
InChIKeyVOIRIGVYTPEPOI-UHFFFAOYSA-N
XLogP1.87
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
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

(2-methyl-4-nitrophenyl)thiourea
CID 3723044
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
(2,4,6-trimethylphenyl)thiourea
CID 2731118
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide
CID 71857585
N-(2,6-dimethyl-4-nitrophenyl)cyclopent-3-ene-1-carboxamide
CID 71857580
[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169359005
(4-nitro-2-sulfanylphenyl)thiourea
CID 169359136
N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
CID 176910821
N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
CID 2972028
[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
CID 169357129

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-nitrophenyl)thiourea?
The IUPAC name of (2,6-dimethyl-4-nitrophenyl)thiourea (CID 169356550) is (2,6-dimethyl-4-nitrophenyl)thiourea.
What is the SMILES notation for (2,6-dimethyl-4-nitrophenyl)thiourea?
The canonical SMILES for (2,6-dimethyl-4-nitrophenyl)thiourea is Cc1cc([N+](=O)[O-])cc(C)c1NC(N)=S.
What is the InChIKey of (2,6-dimethyl-4-nitrophenyl)thiourea?
The InChIKey is VOIRIGVYTPEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5-3-7(12(13)14)4-6(2)8(5)11-9(10)15/h3-4H,1-2H3,(H3,10,11,15).
What are the key properties of (2,6-dimethyl-4-nitrophenyl)thiourea?
(2,6-dimethyl-4-nitrophenyl)thiourea has a molecular weight of 225.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-nitrophenyl)thiourea is sourced from PubChem (CID 169356550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).