methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate

C14H19BrN2O3S — CID 114891984

IUPACmethyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(18)20-2)12-4-3-10(15)9-11(12)14(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyZBIISTDHCNOKPN-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.10
Rot. Bonds8

About methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate

methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate (PubChem CID 114891984) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
PubChem CID114891984
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Namemethyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(18)20-2)12-4-3-10(15)9-11(12)14(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyZBIISTDHCNOKPN-UHFFFAOYSA-N
XLogP2.10
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114882615
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
2-[bis(2-methoxyethyl)amino]-5-chlorobenzamide
CID 139902291
methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate
CID 115538096
methyl 3-[(3-carbamoyl-2-pyridinyl)-(2-methoxyethyl)amino]propanoate
CID 115538155
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
2-(aminomethyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 61418446

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate (CID 114891984) is methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate is COCCN(CCC(=O)OC)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate?
The InChIKey is ZBIISTDHCNOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(18)20-2)12-4-3-10(15)9-11(12)14(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21).
What are the key properties of methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate?
methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate has a molecular weight of 375.29 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate is sourced from PubChem (CID 114891984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).