methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate

C10H9F3N2O2S — CID 169356881

IUPACmethyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O2S/c1-17-8(16)6-3-2-5(15-9(14)18)4-7(6)10(11,12)13/h2-4H,1H3,(H3,14,15,18)
InChIKeyHBNVJKMSDKSYTE-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate

methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate (PubChem CID 169356881) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
PubChem CID169356881
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC Namemethyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O2S/c1-17-8(16)6-3-2-5(15-9(14)18)4-7(6)10(11,12)13/h2-4H,1H3,(H3,14,15,18)
InChIKeyHBNVJKMSDKSYTE-UHFFFAOYSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
methyl 2-(trifluoromethyl)benzoate
CID 2775578
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387
ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate
CID 134952914
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235

Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate (CID 169356881) is methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC(N)=S)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate?
The InChIKey is HBNVJKMSDKSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c1-17-8(16)6-3-2-5(15-9(14)18)4-7(6)10(11,12)13/h2-4H,1H3,(H3,14,15,18).
What are the key properties of methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate?
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate has a molecular weight of 278.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 169356881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).