N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C18H17N3O4S — CID 5172361

IUPACN-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H17N3O4S/c1-23-14-8-12(9-15(24-2)16(14)25-3)17(22)21-18(26)20-13-7-5-4-6-11(13)10-19/h4-9H,1-3H3,(H2,20,21,22,26)
InChIKeyZTCBDSKCYQXBLB-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.71
Rot. Bonds5

About N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 5172361) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID5172361
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H17N3O4S/c1-23-14-8-12(9-15(24-2)16(14)25-3)17(22)21-18(26)20-13-7-5-4-6-11(13)10-19/h4-9H,1-3H3,(H2,20,21,22,26)
InChIKeyZTCBDSKCYQXBLB-UHFFFAOYSA-N
XLogP2.71
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide 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

3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355902
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
CID 832792
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 5172361) is N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ccccc2C#N)cc(OC)c1OC.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZTCBDSKCYQXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-23-14-8-12(9-15(24-2)16(14)25-3)17(22)21-18(26)20-13-7-5-4-6-11(13)10-19/h4-9H,1-3H3,(H2,20,21,22,26).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 371.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5172361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).