N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide

C16H14F2N2O2S — CID 3680959

IUPACN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10-6-8-11(9-7-10)14(21)20-16(23)19-12-4-2-3-5-13(12)22-15(17)18/h2-9,15H,1H3,(H2,19,20,21,23)
InChIKeyHOKXOHYYUGZLGP-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.72
Rot. Bonds4

About N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide

N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 3680959) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID3680959
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC NameN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10-6-8-11(9-7-10)14(21)20-16(23)19-12-4-2-3-5-13(12)22-15(17)18/h2-9,15H,1H3,(H2,19,20,21,23)
InChIKeyHOKXOHYYUGZLGP-UHFFFAOYSA-N
XLogP3.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22778050
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
CID 17284899
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide (CID 3680959) is N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is HOKXOHYYUGZLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-10-6-8-11(9-7-10)14(21)20-16(23)19-12-4-2-3-5-13(12)22-15(17)18/h2-9,15H,1H3,(H2,19,20,21,23).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide?
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 336.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).