N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide

C9H9F2N3OS — CID 141275823

IUPACN-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide
SMILESO=C(Cc1cc(F)cc(F)c1)NNNC=S
InChIInChI=1S/C9H9F2N3OS/c10-7-1-6(2-8(11)4-7)3-9(15)13-14-12-5-16/h1-2,4-5,14H,3H2,(H,12,16)(H,13,15)
InChIKeyCJRXXSREFWKSGP-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.59
Rot. Bonds5

About N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide

N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide (PubChem CID 141275823) has the molecular formula C9H9F2N3OS and a molecular weight of 245.25 g/mol. Its IUPAC name is N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide.

Molecular Properties

Compound NameN-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide
PubChem CID141275823
Molecular FormulaC9H9F2N3OS
Molecular Weight245.25 g/mol
Exact Mass245.04
IUPAC NameN-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide
SMILESO=C(Cc1cc(F)cc(F)c1)NNNC=S
InChIInChI=1S/C9H9F2N3OS/c10-7-1-6(2-8(11)4-7)3-9(15)13-14-12-5-16/h1-2,4-5,14H,3H2,(H,12,16)(H,13,15)
InChIKeyCJRXXSREFWKSGP-UHFFFAOYSA-N
XLogP0.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
CID 156738033
2-[(3,5-difluorophenyl)methyl]prop-2-enamide
CID 174785178
2-(3,5-difluorophenyl)-N-[(3R)-oxolan-3-yl]acetamide
CID 99928750
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
(3,5-difluorophenyl)methylurea
CID 112708056
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide?
The IUPAC name of N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide (CID 141275823) is N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide.
What is the SMILES notation for N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide?
The canonical SMILES for N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide is O=C(Cc1cc(F)cc(F)c1)NNNC=S.
What is the InChIKey of N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide?
The InChIKey is CJRXXSREFWKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3OS/c10-7-1-6(2-8(11)4-7)3-9(15)13-14-12-5-16/h1-2,4-5,14H,3H2,(H,12,16)(H,13,15).
What are the key properties of N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide?
N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide has a molecular weight of 245.25 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide is sourced from PubChem (CID 141275823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).