2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide

C11H9F5N2OS — CID 115564579

IUPAC2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
SMILESCCC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C11H9F5N2OS/c1-2-3(10(17)20)11(19)18-9-7(15)5(13)4(12)6(14)8(9)16/h3H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyVGTZFQARBABZSO-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.63
Rot. Bonds4

About 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide

2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide (PubChem CID 115564579) has the molecular formula C11H9F5N2OS and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
PubChem CID115564579
Molecular FormulaC11H9F5N2OS
Molecular Weight312.26 g/mol
Exact Mass312.04
IUPAC Name2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
SMILESCCC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C11H9F5N2OS/c1-2-3(10(17)20)11(19)18-9-7(15)5(13)4(12)6(14)8(9)16/h3H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyVGTZFQARBABZSO-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564576
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
CID 112734756
(2R)-2-amino-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 107570332
3-chloro-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113336694
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
CID 65475339
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564259
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
CID 107600452
4-amino-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564436
(2S)-2-amino-4-methyl-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564487
N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
CID 114262117

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The IUPAC name of 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide (CID 115564579) is 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide is CCC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The InChIKey is VGTZFQARBABZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2OS/c1-2-3(10(17)20)11(19)18-9-7(15)5(13)4(12)6(14)8(9)16/h3H,2H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide has a molecular weight of 312.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide is sourced from PubChem (CID 115564579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).