5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide

C11H12FN3OS — CID 106189261

IUPAC5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NC1CNC(=O)C1
InChIInChI=1S/C11H12FN3OS/c12-6-1-2-9(8(3-6)11(13)17)15-7-4-10(16)14-5-7/h1-3,7,15H,4-5H2,(H2,13,17)(H,14,16)
InChIKeyHEKAEXRDUISNQT-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.76
Rot. Bonds3

About 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide

5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide (PubChem CID 106189261) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide
PubChem CID106189261
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NC1CNC(=O)C1
InChIInChI=1S/C11H12FN3OS/c12-6-1-2-9(8(3-6)11(13)17)15-7-4-10(16)14-5-7/h1-3,7,15H,4-5H2,(H2,13,17)(H,14,16)
InChIKeyHEKAEXRDUISNQT-UHFFFAOYSA-N
XLogP0.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
5-chloro-2-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189904
2,6-dimethyl-4-[(5-oxopyrrolidin-3-yl)amino]pyridine-3-carbothioamide
CID 106189265
4-(4-amino-2-chloroanilino)pyrrolidin-2-one
CID 106182668
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
5-fluoro-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 63674899
5-fluoro-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 118939356
4-(4-amino-2-methylanilino)pyrrolidin-2-one
CID 106183059
N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
CID 104670517
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
4-(2-amino-5-chloro-4-fluoroanilino)pyrrolidin-2-one
CID 106183056

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide (CID 106189261) is 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide is NC(=S)c1cc(F)ccc1NC1CNC(=O)C1.
What is the InChIKey of 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is HEKAEXRDUISNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c12-6-1-2-9(8(3-6)11(13)17)15-7-4-10(16)14-5-7/h1-3,7,15H,4-5H2,(H2,13,17)(H,14,16).
What are the key properties of 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide?
5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 253.30 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-oxopyrrolidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 106189261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).