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

C18H16ClN3O4S — CID 56576785

IUPACS-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4S/c1-21(2)18(24)27-16-6-4-3-5-14(16)20-17(23)10-8-12-7-9-13(19)15(11-12)22(25)26/h3-11H,1-2H3,(H,20,23)/b10-8+
InChIKeyXZKBRHCYDSIPSJ-CSKARUKUSA-N
MW405.86 g/mol
LogP4.67
Rot. Bonds5

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

S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576785) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576785
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC NameS-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4S/c1-21(2)18(24)27-16-6-4-3-5-14(16)20-17(23)10-8-12-7-9-13(19)15(11-12)22(25)26/h3-11H,1-2H3,(H,20,23)/b10-8+
InChIKeyXZKBRHCYDSIPSJ-CSKARUKUSA-N
XLogP4.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
CID 26978104
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576785) is S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XZKBRHCYDSIPSJ-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-21(2)18(24)27-16-6-4-3-5-14(16)20-17(23)10-8-12-7-9-13(19)15(11-12)22(25)26/h3-11H,1-2H3,(H,20,23)/b10-8+.
What are the key properties of S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 405.86 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).