S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

C18H17BrN2O2S — CID 56529826

IUPACS-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O2S/c1-21(2)18(23)24-15-10-8-14(9-11-15)20-17(22)12-7-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-7+
InChIKeyWNBAUFKPSYPHNN-KPKJPENVSA-N
MW405.32 g/mol
LogP4.87
Rot. Bonds4

About S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529826) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529826
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameS-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrN2O2S/c1-21(2)18(23)24-15-10-8-14(9-11-15)20-17(22)12-7-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-7+
InChIKeyWNBAUFKPSYPHNN-KPKJPENVSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
CID 72686946
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 146765258

Frequently Asked Questions

What is the IUPAC name of S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529826) is S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is WNBAUFKPSYPHNN-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-21(2)18(23)24-15-10-8-14(9-11-15)20-17(22)12-7-13-5-3-4-6-16(13)19/h3-12H,1-2H3,(H,20,22)/b12-7+.
What are the key properties of S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 405.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).