N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide

C16H17N3OS — CID 766937

IUPACN-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide
SMILESCN(C)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3OS/c1-19(2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,17,18,20,21)
InChIKeyKLFUYYZGYDCQSZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.88
Rot. Bonds3

About N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide

N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide (PubChem CID 766937) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide
PubChem CID766937
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide
SMILESCN(C)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17N3OS/c1-19(2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,17,18,20,21)
InChIKeyKLFUYYZGYDCQSZ-UHFFFAOYSA-N
XLogP2.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide (CID 766937) is N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide is CN(C)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is KLFUYYZGYDCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-19(2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,17,18,20,21).
What are the key properties of N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide?
N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 299.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 766937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).