S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

C18H19N3O6S — CID 56532915

IUPACS-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19N3O6S/c1-20(2)18(23)28-12-7-5-11(6-8-12)19-17(22)13-9-15(26-3)16(27-4)10-14(13)21(24)25/h5-10H,1-4H3,(H,19,22)
InChIKeyDHNJJMQHJLYPNU-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.64
Rot. Bonds6

About S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56532915) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56532915
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameS-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19N3O6S/c1-20(2)18(23)28-12-7-5-11(6-8-12)19-17(22)13-9-15(26-3)16(27-4)10-14(13)21(24)25/h5-10H,1-4H3,(H,19,22)
InChIKeyDHNJJMQHJLYPNU-UHFFFAOYSA-N
XLogP3.64
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)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

N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 24677175
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088

Frequently Asked Questions

What is the IUPAC name of S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56532915) is S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is COc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is DHNJJMQHJLYPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-20(2)18(23)28-12-7-5-11(6-8-12)19-17(22)13-9-15(26-3)16(27-4)10-14(13)21(24)25/h5-10H,1-4H3,(H,19,22).
What are the key properties of S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 405.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56532915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).