2-(2-fluoroethylamino)benzenecarbothioamide

C9H11FN2S — CID 130504409

IUPAC2-(2-fluoroethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NCCF
InChIInChI=1S/C9H11FN2S/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,5-6H2,(H2,11,13)
InChIKeyVPIYIXPTBNQTRH-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.70
Rot. Bonds4

About 2-(2-fluoroethylamino)benzenecarbothioamide

2-(2-fluoroethylamino)benzenecarbothioamide (PubChem CID 130504409) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(2-fluoroethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-fluoroethylamino)benzenecarbothioamide
PubChem CID130504409
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name2-(2-fluoroethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NCCF
InChIInChI=1S/C9H11FN2S/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,5-6H2,(H2,11,13)
InChIKeyVPIYIXPTBNQTRH-UHFFFAOYSA-N
XLogP1.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
1-[2-(2-fluoroethylamino)phenyl]ethanone
CID 84657873
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
CID 28601359
2-(tert-butylamino)benzenecarbothioamide
CID 28600889
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
2-(cyclohexylmethylamino)benzenecarbothioamide
CID 43371658
2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
CID 65043708
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24705607

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethylamino)benzenecarbothioamide?
The IUPAC name of 2-(2-fluoroethylamino)benzenecarbothioamide (CID 130504409) is 2-(2-fluoroethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(2-fluoroethylamino)benzenecarbothioamide?
The canonical SMILES for 2-(2-fluoroethylamino)benzenecarbothioamide is NC(=S)c1ccccc1NCCF.
What is the InChIKey of 2-(2-fluoroethylamino)benzenecarbothioamide?
The InChIKey is VPIYIXPTBNQTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2S/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,5-6H2,(H2,11,13).
What are the key properties of 2-(2-fluoroethylamino)benzenecarbothioamide?
2-(2-fluoroethylamino)benzenecarbothioamide has a molecular weight of 198.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylamino)benzenecarbothioamide is sourced from PubChem (CID 130504409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).