N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide

C18H16F4N2OS — CID 21235075

IUPACN-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide
SMILESCc1ccc(N(CC(F)(F)C(F)F)C(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16F4N2OS/c1-12-7-9-14(10-8-12)24(11-18(21,22)16(19)20)17(26)23-15(25)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,25,26)
InChIKeyINXVEKXUFBXGOT-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide

N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide (PubChem CID 21235075) has the molecular formula C18H16F4N2OS and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide
PubChem CID21235075
Molecular FormulaC18H16F4N2OS
Molecular Weight384.40 g/mol
Exact Mass384.09
IUPAC NameN-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide
SMILESCc1ccc(N(CC(F)(F)C(F)F)C(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16F4N2OS/c1-12-7-9-14(10-8-12)24(11-18(21,22)16(19)20)17(26)23-15(25)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,25,26)
InChIKeyINXVEKXUFBXGOT-UHFFFAOYSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide (CID 21235075) is N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide is Cc1ccc(N(CC(F)(F)C(F)F)C(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide?
The InChIKey is INXVEKXUFBXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2OS/c1-12-7-9-14(10-8-12)24(11-18(21,22)16(19)20)17(26)23-15(25)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,25,26).
What are the key properties of N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide?
N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide has a molecular weight of 384.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-(2,2,3,3-tetrafluoropropyl)carbamothioyl]benzamide is sourced from PubChem (CID 21235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).