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

C12H17N3O3S — CID 2797798

IUPAC1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)13-9-6-5-8(18-4)7-10(9)15(16)17/h5-7H,1-4H3,(H2,13,14,19)
InChIKeyUAGBTTFPPRXTTE-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.69
Rot. Bonds3

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

1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea (PubChem CID 2797798) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
PubChem CID2797798
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)13-9-6-5-8(18-4)7-10(9)15(16)17/h5-7H,1-4H3,(H2,13,14,19)
InChIKeyUAGBTTFPPRXTTE-UHFFFAOYSA-N
XLogP2.69
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
2-(4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 2934377
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
2-amino-N-(4-methoxy-2-nitrophenyl)-2-methylpentanamide
CID 60848957

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea (CID 2797798) is 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea is COc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea?
The InChIKey is UAGBTTFPPRXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)13-9-6-5-8(18-4)7-10(9)15(16)17/h5-7H,1-4H3,(H2,13,14,19).
What are the key properties of 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea?
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea has a molecular weight of 283.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea is sourced from PubChem (CID 2797798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).