3-(chloromethyl)-4,4,4-triphenylbutanethioamide

C23H22ClNS — CID 139816991

IUPAC3-(chloromethyl)-4,4,4-triphenylbutanethioamide
SMILESNC(=S)CC(CCl)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22ClNS/c24-17-21(16-22(25)26)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,25,26)
InChIKeyVMICYNKPFQDJFM-UHFFFAOYSA-N
MW379.96 g/mol
LogP5.55
Rot. Bonds7

About 3-(chloromethyl)-4,4,4-triphenylbutanethioamide

3-(chloromethyl)-4,4,4-triphenylbutanethioamide (PubChem CID 139816991) has the molecular formula C23H22ClNS and a molecular weight of 379.96 g/mol. Its IUPAC name is 3-(chloromethyl)-4,4,4-triphenylbutanethioamide.

Molecular Properties

Compound Name3-(chloromethyl)-4,4,4-triphenylbutanethioamide
PubChem CID139816991
Molecular FormulaC23H22ClNS
Molecular Weight379.96 g/mol
Exact Mass379.12
IUPAC Name3-(chloromethyl)-4,4,4-triphenylbutanethioamide
SMILESNC(=S)CC(CCl)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22ClNS/c24-17-21(16-22(25)26)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,25,26)
InChIKeyVMICYNKPFQDJFM-UHFFFAOYSA-N
XLogP5.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,4,4-triphenylbutanethioamide?
The IUPAC name of 3-(chloromethyl)-4,4,4-triphenylbutanethioamide (CID 139816991) is 3-(chloromethyl)-4,4,4-triphenylbutanethioamide.
What is the SMILES notation for 3-(chloromethyl)-4,4,4-triphenylbutanethioamide?
The canonical SMILES for 3-(chloromethyl)-4,4,4-triphenylbutanethioamide is NC(=S)CC(CCl)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4,4,4-triphenylbutanethioamide?
The InChIKey is VMICYNKPFQDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNS/c24-17-21(16-22(25)26)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H2,25,26).
What are the key properties of 3-(chloromethyl)-4,4,4-triphenylbutanethioamide?
3-(chloromethyl)-4,4,4-triphenylbutanethioamide has a molecular weight of 379.96 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,4,4-triphenylbutanethioamide is sourced from PubChem (CID 139816991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).