(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide

C19H17BrN2OS — CID 1327532

IUPAC(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide
SMILESCc1cc(C)c(COc2ccc(Br)cc2)cc1/C=C(/C#N)C(N)=S
InChIInChI=1S/C19H17BrN2OS/c1-12-7-13(2)16(9-14(12)8-15(10-21)19(22)24)11-23-18-5-3-17(20)4-6-18/h3-9H,11H2,1-2H3,(H2,22,24)/b15-8-
InChIKeyXREJCGALLSSAQF-NVNXTCNLSA-N
MW401.33 g/mol
LogP4.84
Rot. Bonds5

About (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide

(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide (PubChem CID 1327532) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide
PubChem CID1327532
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide
SMILESCc1cc(C)c(COc2ccc(Br)cc2)cc1/C=C(/C#N)C(N)=S
InChIInChI=1S/C19H17BrN2OS/c1-12-7-13(2)16(9-14(12)8-15(10-21)19(22)24)11-23-18-5-3-17(20)4-6-18/h3-9H,11H2,1-2H3,(H2,22,24)/b15-8-
InChIKeyXREJCGALLSSAQF-NVNXTCNLSA-N
XLogP4.84
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide (CID 1327532) is (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide is Cc1cc(C)c(COc2ccc(Br)cc2)cc1/C=C(/C#N)C(N)=S.
What is the InChIKey of (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The InChIKey is XREJCGALLSSAQF-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c1-12-7-13(2)16(9-14(12)8-15(10-21)19(22)24)11-23-18-5-3-17(20)4-6-18/h3-9H,11H2,1-2H3,(H2,22,24)/b15-8-.
What are the key properties of (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide?
(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide has a molecular weight of 401.33 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 1327532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).