N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide

C14H19N3O4S — CID 19189245

IUPACN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(NC(=S)NC(=O)CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4S/c1-14(2,3)8-12(18)16-13(22)15-10-6-5-9(21-4)7-11(10)17(19)20/h5-7H,8H2,1-4H3,(H2,15,16,18,22)
InChIKeyYXUYMVMSCQSRTL-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.85
Rot. Bonds4

About N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide (PubChem CID 19189245) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
PubChem CID19189245
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(NC(=S)NC(=O)CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4S/c1-14(2,3)8-12(18)16-13(22)15-10-6-5-9(21-4)7-11(10)17(19)20/h5-7H,8H2,1-4H3,(H2,15,16,18,22)
InChIKeyYXUYMVMSCQSRTL-UHFFFAOYSA-N
XLogP2.85
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4939875
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide (CID 19189245) is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide is COc1ccc(NC(=S)NC(=O)CC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide?
The InChIKey is YXUYMVMSCQSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-14(2,3)8-12(18)16-13(22)15-10-6-5-9(21-4)7-11(10)17(19)20/h5-7H,8H2,1-4H3,(H2,15,16,18,22).
What are the key properties of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide?
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide has a molecular weight of 325.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19189245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).