2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid

C8H6FIN2O2S — CID 169359453

IUPAC2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid
SMILESNC(=S)Nc1c(C(=O)O)ccc(I)c1F
InChIInChI=1S/C8H6FIN2O2S/c9-5-4(10)2-1-3(7(13)14)6(5)12-8(11)15/h1-2H,(H,13,14)(H3,11,12,15)
InChIKeyCOKZWCWYWQOYAW-UHFFFAOYSA-N
MW340.12 g/mol
LogP1.78
Rot. Bonds2

About 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid

2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid (PubChem CID 169359453) has the molecular formula C8H6FIN2O2S and a molecular weight of 340.12 g/mol. Its IUPAC name is 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid
PubChem CID169359453
Molecular FormulaC8H6FIN2O2S
Molecular Weight340.12 g/mol
Exact Mass339.92
IUPAC Name2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid
SMILESNC(=S)Nc1c(C(=O)O)ccc(I)c1F
InChIInChI=1S/C8H6FIN2O2S/c9-5-4(10)2-1-3(7(13)14)6(5)12-8(11)15/h1-2H,(H,13,14)(H3,11,12,15)
InChIKeyCOKZWCWYWQOYAW-UHFFFAOYSA-N
XLogP1.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-amino-2-fluoro-4-iodobenzoic acid
CID 131563992
2-cyano-3-fluoro-4-iodobenzamide
CID 171021891
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
CID 144842411
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
(4-fluoro-2-hydroxy-6-iodophenyl)thiourea
CID 169356798
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
4-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875432

Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid?
The IUPAC name of 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid (CID 169359453) is 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid.
What is the SMILES notation for 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid?
The canonical SMILES for 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid is NC(=S)Nc1c(C(=O)O)ccc(I)c1F.
What is the InChIKey of 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid?
The InChIKey is COKZWCWYWQOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FIN2O2S/c9-5-4(10)2-1-3(7(13)14)6(5)12-8(11)15/h1-2H,(H,13,14)(H3,11,12,15).
What are the key properties of 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid?
2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid has a molecular weight of 340.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid is sourced from PubChem (CID 169359453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).