S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate

C23H27N3O2S — CID 143804868

IUPACS-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate
SMILESC=C(CSC(=O)NC)c1ccc2c(c1)nc(-c1cccc(OC)c1)n2CC(C)C
InChIInChI=1S/C23H27N3O2S/c1-15(2)13-26-21-10-9-17(16(3)14-29-23(27)24-4)12-20(21)25-22(26)18-7-6-8-19(11-18)28-5/h6-12,15H,3,13-14H2,1-2,4-5H3,(H,24,27)
InChIKeyLZJQYWUWVNSLRT-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.45
Rot. Bonds7

About S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate

S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate (PubChem CID 143804868) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate
PubChem CID143804868
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameS-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate
SMILESC=C(CSC(=O)NC)c1ccc2c(c1)nc(-c1cccc(OC)c1)n2CC(C)C
InChIInChI=1S/C23H27N3O2S/c1-15(2)13-26-21-10-9-17(16(3)14-29-23(27)24-4)12-20(21)25-22(26)18-7-6-8-19(11-18)28-5/h6-12,15H,3,13-14H2,1-2,4-5H3,(H,24,27)
InChIKeyLZJQYWUWVNSLRT-UHFFFAOYSA-N
XLogP5.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 17001797
2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-4-amine
CID 82067936
2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17032912
N,N-diethyl-2-[2-(3-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17001793
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
CID 94743154
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
1-[4,5-dibromo-2-(3-methoxyphenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 159499235
N-(4-methoxyphenyl)-2-[2-(3-methylphenyl)benzimidazol-1-yl]acetamide
CID 17032844
2-[6-hydroxy-7-methoxy-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 68525567
N-butyl-2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N-methylacetamide
CID 17001798

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate?
The IUPAC name of S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate (CID 143804868) is S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate.
What is the SMILES notation for S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate?
The canonical SMILES for S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate is C=C(CSC(=O)NC)c1ccc2c(c1)nc(-c1cccc(OC)c1)n2CC(C)C.
What is the InChIKey of S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate?
The InChIKey is LZJQYWUWVNSLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(2)13-26-21-10-9-17(16(3)14-29-23(27)24-4)12-20(21)25-22(26)18-7-6-8-19(11-18)28-5/h6-12,15H,3,13-14H2,1-2,4-5H3,(H,24,27).
What are the key properties of S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate?
S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate has a molecular weight of 409.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(3-methoxyphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]prop-2-enyl] N-methylcarbamothioate is sourced from PubChem (CID 143804868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).