2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide

C16H15F2N3OS — CID 8771439

IUPAC2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CNC(=S)NCc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2N3OS/c17-13-7-6-12(8-14(13)18)21-15(22)10-20-16(23)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)(H2,19,20,23)
InChIKeyVKMIAPWVNBFQNZ-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.57
Rot. Bonds5

About 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide

2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide (PubChem CID 8771439) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide
PubChem CID8771439
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CNC(=S)NCc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2N3OS/c17-13-7-6-12(8-14(13)18)21-15(22)10-20-16(23)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)(H2,19,20,23)
InChIKeyVKMIAPWVNBFQNZ-UHFFFAOYSA-N
XLogP2.57
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-(phenylcarbamoylamino)acetamide
CID 17451179
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)carbamothioylamino]acetamide
CID 8682019
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
2-[[2-[benzyl(ethyl)amino]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 8563869
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2-methylbenzamide
CID 17395084
methyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 47129041
2-[[2-[benzyl(cyclopropyl)amino]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 32514074
N-(3,4-difluorophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 47107068
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N'-(3,4-difluorophenyl)-N-(3-phenylpropyl)propanediamide
CID 108951290
2-(benzylcarbamothioylamino)acetamide
CID 123762736

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide (CID 8771439) is 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide is O=C(CNC(=S)NCc1ccccc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide?
The InChIKey is VKMIAPWVNBFQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c17-13-7-6-12(8-14(13)18)21-15(22)10-20-16(23)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)(H2,19,20,23).
What are the key properties of 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide?
2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide has a molecular weight of 335.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 8771439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).