N-[(2-methoxyphenyl)carbamothioyl]butanamide

C12H16N2O2S — CID 823745

IUPACN-[(2-methoxyphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C12H16N2O2S/c1-3-6-11(15)14-12(17)13-9-7-4-5-8-10(9)16-2/h4-5,7-8H,3,6H2,1-2H3,(H2,13,14,15,17)
InChIKeyRFAXXUJZUNYLTE-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.31
Rot. Bonds4

About N-[(2-methoxyphenyl)carbamothioyl]butanamide

N-[(2-methoxyphenyl)carbamothioyl]butanamide (PubChem CID 823745) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)carbamothioyl]butanamide
PubChem CID823745
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(2-methoxyphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C12H16N2O2S/c1-3-6-11(15)14-12(17)13-9-7-4-5-8-10(9)16-2/h4-5,7-8H,3,6H2,1-2H3,(H2,13,14,15,17)
InChIKeyRFAXXUJZUNYLTE-UHFFFAOYSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]butanamide (CID 823745) is N-[(2-methoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(2-methoxyphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccccc1OC.
What is the InChIKey of N-[(2-methoxyphenyl)carbamothioyl]butanamide?
The InChIKey is RFAXXUJZUNYLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-6-11(15)14-12(17)13-9-7-4-5-8-10(9)16-2/h4-5,7-8H,3,6H2,1-2H3,(H2,13,14,15,17).
What are the key properties of N-[(2-methoxyphenyl)carbamothioyl]butanamide?
N-[(2-methoxyphenyl)carbamothioyl]butanamide has a molecular weight of 252.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).