methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate

C14H19BrN2O2S — CID 114891617

IUPACmethyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)6-12(14(18)19-3)17-11-5-4-9(15)7-10(11)13(16)20/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,20)
InChIKeyJKCXDDVUFHFWHC-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate

methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate (PubChem CID 114891617) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
PubChem CID114891617
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)6-12(14(18)19-3)17-11-5-4-9(15)7-10(11)13(16)20/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,20)
InChIKeyJKCXDDVUFHFWHC-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
CID 62006597

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate (CID 114891617) is methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate?
The InChIKey is JKCXDDVUFHFWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-8(2)6-12(14(18)19-3)17-11-5-4-9(15)7-10(11)13(16)20/h4-5,7-8,12,17H,6H2,1-3H3,(H2,16,20).
What are the key properties of methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate?
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate has a molecular weight of 359.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate is sourced from PubChem (CID 114891617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).