1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea

C9H12N4O2S — CID 117063123

IUPAC1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])c(NC(=S)N(C)N)c1
InChIInChI=1S/C9H12N4O2S/c1-6-3-4-8(13(14)15)7(5-6)11-9(16)12(2)10/h3-5H,10H2,1-2H3,(H,11,16)
InChIKeyHZWDDWSNZPLCQA-UHFFFAOYSA-N
MW240.29 g/mol
LogP1.41
Rot. Bonds2

About 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea

1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea (PubChem CID 117063123) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
PubChem CID117063123
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])c(NC(=S)N(C)N)c1
InChIInChI=1S/C9H12N4O2S/c1-6-3-4-8(13(14)15)7(5-6)11-9(16)12(2)10/h3-5H,10H2,1-2H3,(H,11,16)
InChIKeyHZWDDWSNZPLCQA-UHFFFAOYSA-N
XLogP1.41
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
N-chloro-5-methyl-2-nitroaniline
CID 13272651
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 115912642
3-amino-N-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 112557719
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
CID 115912622
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775
2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115912316
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 88600402

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea?
The IUPAC name of 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea (CID 117063123) is 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea?
The canonical SMILES for 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea is Cc1ccc([N+](=O)[O-])c(NC(=S)N(C)N)c1.
What is the InChIKey of 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea?
The InChIKey is HZWDDWSNZPLCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-6-3-4-8(13(14)15)7(5-6)11-9(16)12(2)10/h3-5H,10H2,1-2H3,(H,11,16).
What are the key properties of 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea?
1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea has a molecular weight of 240.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea is sourced from PubChem (CID 117063123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).