methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate

C10H11FN2O2S — CID 169359380

IUPACmethyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NC(N)=S)c1C
InChIInChI=1S/C10H11FN2O2S/c1-5-7(13-10(12)16)4-3-6(11)8(5)9(14)15-2/h3-4H,1-2H3,(H3,12,13,16)
InChIKeyKVUHURMFAXAEEG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.58
Rot. Bonds2

About methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate

methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate (PubChem CID 169359380) has the molecular formula C10H11FN2O2S and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
PubChem CID169359380
Molecular FormulaC10H11FN2O2S
Molecular Weight242.27 g/mol
Exact Mass242.05
IUPAC Namemethyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NC(N)=S)c1C
InChIInChI=1S/C10H11FN2O2S/c1-5-7(13-10(12)16)4-3-6(11)8(5)9(14)15-2/h3-4H,1-2H3,(H3,12,13,16)
InChIKeyKVUHURMFAXAEEG-UHFFFAOYSA-N
XLogP1.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
(4-fluoro-2-methoxy-3-methylphenyl)thiourea
CID 169357123
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
2-(carbamothioylamino)-6-fluorobenzamide
CID 169356311
(4-methoxy-2,3-dimethylphenyl)thiourea
CID 169357786
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
CID 169359081
N-(3,4-difluoro-2-methylphenyl)acetamide
CID 15692403
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533

Frequently Asked Questions

What is the IUPAC name of methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate?
The IUPAC name of methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate (CID 169359380) is methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate is COC(=O)c1c(F)ccc(NC(N)=S)c1C.
What is the InChIKey of methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate?
The InChIKey is KVUHURMFAXAEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-5-7(13-10(12)16)4-3-6(11)8(5)9(14)15-2/h3-4H,1-2H3,(H3,12,13,16).
What are the key properties of methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate?
methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate has a molecular weight of 242.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate is sourced from PubChem (CID 169359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).