N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide

C13H17N3O4S — CID 4923027

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)C
InChIInChI=1S/C13H17N3O4S/c1-8(2)6-12(17)15-13(21)14-10-7-9(16(18)19)4-5-11(10)20-3/h4-5,7-8H,6H2,1-3H3,(H2,14,15,17,21)
InChIKeyOQWFGZPCEJOJCX-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.46
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 4923027) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
PubChem CID4923027
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)C
InChIInChI=1S/C13H17N3O4S/c1-8(2)6-12(17)15-13(21)14-10-7-9(16(18)19)4-5-11(10)20-3/h4-5,7-8H,6H2,1-3H3,(H2,14,15,17,21)
InChIKeyOQWFGZPCEJOJCX-UHFFFAOYSA-N
XLogP2.46
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.46
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

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188306
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide (CID 4923027) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)C.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is OQWFGZPCEJOJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(2)6-12(17)15-13(21)14-10-7-9(16(18)19)4-5-11(10)20-3/h4-5,7-8H,6H2,1-3H3,(H2,14,15,17,21).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 311.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 4923027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).