N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide

C17H19N3O2S — CID 883668

IUPACN-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H19N3O2S/c1-20(2)14-9-7-13(8-10-14)18-17(23)19-16(21)12-5-4-6-15(11-12)22-3/h4-11H,1-3H3,(H2,18,19,21,23)
InChIKeyZFIJJDPVZOSOIG-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.89
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide

N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 883668) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID883668
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H19N3O2S/c1-20(2)14-9-7-13(8-10-14)18-17(23)19-16(21)12-5-4-6-15(11-12)22-3/h4-11H,1-3H3,(H2,18,19,21,23)
InChIKeyZFIJJDPVZOSOIG-UHFFFAOYSA-N
XLogP2.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide (CID 883668) is N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is ZFIJJDPVZOSOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20(2)14-9-7-13(8-10-14)18-17(23)19-16(21)12-5-4-6-15(11-12)22-3/h4-11H,1-3H3,(H2,18,19,21,23).
What are the key properties of N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 329.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).