2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide

C22H26FN3O2S — CID 46371717

IUPAC2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCC1CCCO1
InChIInChI=1S/C22H26FN3O2S/c23-20-11-5-4-9-18(20)16-26(15-17-7-2-1-3-8-17)22(29)25-14-21(27)24-13-19-10-6-12-28-19/h1-5,7-9,11,19H,6,10,12-16H2,(H,24,27)(H,25,29)
InChIKeyFVSKMUNJJPWFCL-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.00
Rot. Bonds8

About 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide

2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46371717) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46371717
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCC1CCCO1
InChIInChI=1S/C22H26FN3O2S/c23-20-11-5-4-9-18(20)16-26(15-17-7-2-1-3-8-17)22(29)25-14-21(27)24-13-19-10-6-12-28-19/h1-5,7-9,11,19H,6,10,12-16H2,(H,24,27)(H,25,29)
InChIKeyFVSKMUNJJPWFCL-UHFFFAOYSA-N
XLogP3.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.00
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

CID 3207012
CID 3207012
CID 9550555
CID 9550555
CID 9550610
CID 9550610
CID 16193382
CID 16193382
CID 16193390
CID 16193390
CID 4204658
CID 4204658
CID 3207020
CID 3207020
CID 3207022
CID 3207022
CID 5308272
CID 5308272
CID 16193387
CID 16193387
CID 3207013
CID 3207013
CID 3207198
CID 3207198

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 46371717) is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCC1CCCO1.
What is the InChIKey of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FVSKMUNJJPWFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-20-11-5-4-9-18(20)16-26(15-17-7-2-1-3-8-17)22(29)25-14-21(27)24-13-19-10-6-12-28-19/h1-5,7-9,11,19H,6,10,12-16H2,(H,24,27)(H,25,29).
What are the key properties of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 415.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46371717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).