N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide

C13H17N3O4S — CID 2224147

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H17N3O4S/c1-3-4-5-12(17)15-13(21)14-10-8-9(16(18)19)6-7-11(10)20-2/h6-8H,3-5H2,1-2H3,(H2,14,15,17,21)
InChIKeyNXIMVQVDLDBOPI-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.61
Rot. Bonds6

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

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide (PubChem CID 2224147) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide
PubChem CID2224147
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H17N3O4S/c1-3-4-5-12(17)15-13(21)14-10-8-9(16(18)19)6-7-11(10)20-2/h6-8H,3-5H2,1-2H3,(H2,14,15,17,21)
InChIKeyNXIMVQVDLDBOPI-UHFFFAOYSA-N
XLogP2.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide (CID 2224147) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide?
The InChIKey is NXIMVQVDLDBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-4-5-12(17)15-13(21)14-10-8-9(16(18)19)6-7-11(10)20-2/h6-8H,3-5H2,1-2H3,(H2,14,15,17,21).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]pentanamide has a molecular weight of 311.36 g/mol, XLogP of 2.61, 6 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]pentanamide is sourced from PubChem (CID 2224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).