3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide

C12H10ClFN4S — CID 62683624

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4S/c13-8-5-7(1-2-9(8)14)6-18-12-10(11(15)19)16-3-4-17-12/h1-5H,6H2,(H2,15,19)(H,17,18)
InChIKeyFARYDWHBYDCORV-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.52
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide

3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide (PubChem CID 62683624) has the molecular formula C12H10ClFN4S and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
PubChem CID62683624
Molecular FormulaC12H10ClFN4S
Molecular Weight296.76 g/mol
Exact Mass296.03
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4S/c13-8-5-7(1-2-9(8)14)6-18-12-10(11(15)19)16-3-4-17-12/h1-5H,6H2,(H2,15,19)(H,17,18)
InChIKeyFARYDWHBYDCORV-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283
3-[(4-bromophenyl)methylamino]pyrazine-2-carbothioamide
CID 62685633
6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide
CID 64596457
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyridin-2-amine
CID 106875693
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80832311
3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide
CID 55102991
3,5,6-trichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 102750986
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-amine
CID 63271953
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-4-amine
CID 79839987
N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 62537645
5-bromo-6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 114071730
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide (CID 62683624) is 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide?
The InChIKey is FARYDWHBYDCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4S/c13-8-5-7(1-2-9(8)14)6-18-12-10(11(15)19)16-3-4-17-12/h1-5H,6H2,(H2,15,19)(H,17,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide?
3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide has a molecular weight of 296.76 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).