1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea

C12H17N3O2S — CID 2797801

IUPAC1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2S/c1-8-5-6-9(10(7-8)15(16)17)13-11(18)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,18)
InChIKeyWJOYUEVZOJYZFV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.99
Rot. Bonds2

About 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea

1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea (PubChem CID 2797801) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea
PubChem CID2797801
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2S/c1-8-5-6-9(10(7-8)15(16)17)13-11(18)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,18)
InChIKeyWJOYUEVZOJYZFV-UHFFFAOYSA-N
XLogP2.99
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea (CID 2797801) is 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea is Cc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea?
The InChIKey is WJOYUEVZOJYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-5-6-9(10(7-8)15(16)17)13-11(18)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,18).
What are the key properties of 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea?
1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methyl-2-nitrophenyl)thiourea is sourced from PubChem (CID 2797801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).