1,1-dimethyl-3-(4-nitrophenyl)thiourea

C9H11N3O2S — CID 2731666

IUPAC1,1-dimethyl-3-(4-nitrophenyl)thiourea
SMILESCN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3,(H,10,15)
InChIKeyMNYXLPJFJPKZAQ-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.85
Rot. Bonds2

About 1,1-dimethyl-3-(4-nitrophenyl)thiourea

1,1-dimethyl-3-(4-nitrophenyl)thiourea (PubChem CID 2731666) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(4-nitrophenyl)thiourea
PubChem CID2731666
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1,1-dimethyl-3-(4-nitrophenyl)thiourea
SMILESCN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3,(H,10,15)
InChIKeyMNYXLPJFJPKZAQ-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-Methyl-4-nitroaniline
CID 7483
N-Ethyl-4-nitroaniline
CID 19318
N,N-Dimethyl-4-nitroaniline
CID 7491
1-Methyl-3-phenylthiourea
CID 698294
Amocarzine
CID 5464102
1-Methyl-1-phenylthiourea
CID 723631
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
Benzenamine, N-(1-methylethyl)-4-nitro-
CID 32833
N'-(3-fluorophenyl)-N,N-dimethylthiourea
CID 2731389
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(4-nitrophenyl)thiourea (CID 2731666) is 1,1-dimethyl-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(4-nitrophenyl)thiourea is CN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-dimethyl-3-(4-nitrophenyl)thiourea?
The InChIKey is MNYXLPJFJPKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-11(2)9(15)10-7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3,(H,10,15).
What are the key properties of 1,1-dimethyl-3-(4-nitrophenyl)thiourea?
1,1-dimethyl-3-(4-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-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2731666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).