4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide

C15H12F2N2OS — CID 62063820

IUPAC4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H12F2N2OS/c16-12-6-5-11(13(17)7-12)8-19-15(20)10-3-1-9(2-4-10)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyHJEHVYVAVVPOGS-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.53
Rot. Bonds4

About 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide

4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide (PubChem CID 62063820) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
PubChem CID62063820
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H12F2N2OS/c16-12-6-5-11(13(17)7-12)8-19-15(20)10-3-1-9(2-4-10)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyHJEHVYVAVVPOGS-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide?
The IUPAC name of 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide (CID 62063820) is 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide?
The canonical SMILES for 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide is NC(=S)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1.
What is the InChIKey of 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide?
The InChIKey is HJEHVYVAVVPOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-12-6-5-11(13(17)7-12)8-19-15(20)10-3-1-9(2-4-10)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide?
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide has a molecular weight of 306.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 62063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).