S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

C25H23N3O2S — CID 56544298

IUPACS-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-27(2)25(30)31-21-14-12-20(13-15-21)26-24(29)23-16-19-10-6-7-11-22(19)28(23)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3,(H,26,29)
InChIKeyNMJDSXOVQQVSHB-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.72
Rot. Bonds5

About S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56544298) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56544298
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameS-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-27(2)25(30)31-21-14-12-20(13-15-21)26-24(29)23-16-19-10-6-7-11-22(19)28(23)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3,(H,26,29)
InChIKeyNMJDSXOVQQVSHB-UHFFFAOYSA-N
XLogP5.72
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(6-methyl-2-pyridinyl)indole-2-carboxamide
CID 11056970
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
S-pyridin-4-yl 1-benzylindole-2-carbothioate
CID 16681534
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
1-benzyl-N-[3-(cyanomethoxy)phenyl]indole-2-carboxamide
CID 55799975
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
1-benzyl-N,N-dipropylindole-2-carboxamide
CID 69461033
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957
4-benzyl-N-(4-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225099
1-benzyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 45494520

Frequently Asked Questions

What is the IUPAC name of S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56544298) is S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2cc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NMJDSXOVQQVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-27(2)25(30)31-21-14-12-20(13-15-21)26-24(29)23-16-19-10-6-7-11-22(19)28(23)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3,(H,26,29).
What are the key properties of S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 429.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56544298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).