N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide

C11H8F2N2S2 — CID 174867649

IUPACN-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide
SMILESFc1ccc(CNC(=S)c2ccns2)c(F)c1
InChIInChI=1S/C11H8F2N2S2/c12-8-2-1-7(9(13)5-8)6-14-11(16)10-3-4-15-17-10/h1-5H,6H2,(H,14,16)
InChIKeyRXQPYAUCMLAUFC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.89
Rot. Bonds3

About N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide

N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide (PubChem CID 174867649) has the molecular formula C11H8F2N2S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide
PubChem CID174867649
Molecular FormulaC11H8F2N2S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide
SMILESFc1ccc(CNC(=S)c2ccns2)c(F)c1
InChIInChI=1S/C11H8F2N2S2/c12-8-2-1-7(9(13)5-8)6-14-11(16)10-3-4-15-17-10/h1-5H,6H2,(H,14,16)
InChIKeyRXQPYAUCMLAUFC-UHFFFAOYSA-N
XLogP2.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Fluorophenyl)-1,2-thiazole
CID 53438983
5-(2,4-Difluorophenyl)-1,2-thiazole
CID 152714534
N-[[3-(2-fluorophenyl)-1,2-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 65813738
1-[3-(2-fluorophenyl)-1,2-thiazol-5-yl]-N-methylmethanamine
CID 65813929
N-[[3-(3,5-difluorophenyl)-1,2-thiazol-5-yl]methyl]cyclopropanamine
CID 65813937
N-[[3-(2,4-difluorophenyl)-1,2-thiazol-5-yl]methyl]cyclopropanamine
CID 65813938
N-[[3-(3-fluorophenyl)-1,2-thiazol-5-yl]methyl]cyclopropanamine
CID 65813939
N-[[3-(4-fluorophenyl)-1,2-thiazol-5-yl]methyl]propan-1-amine
CID 65814130
N-[[3-(2-fluorophenyl)-1,2-thiazol-5-yl]methyl]propan-1-amine
CID 65814329
N-[[3-(3,5-difluorophenyl)-1,2-thiazol-5-yl]methyl]ethanamine
CID 65814509
N-[[3-(2,4-difluorophenyl)-1,2-thiazol-5-yl]methyl]ethanamine
CID 65814510
N-[[3-(3-fluorophenyl)-1,2-thiazol-5-yl]methyl]ethanamine
CID 65814511

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide (CID 174867649) is N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide is Fc1ccc(CNC(=S)c2ccns2)c(F)c1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide?
The InChIKey is RXQPYAUCMLAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2S2/c12-8-2-1-7(9(13)5-8)6-14-11(16)10-3-4-15-17-10/h1-5H,6H2,(H,14,16).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide?
N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide has a molecular weight of 270.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1,2-thiazole-5-carbothioamide is sourced from PubChem (CID 174867649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).