N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

C18H18N6OS2 — CID 57246907

IUPACN-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCN(C)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1
InChIInChI=1S/C18H18N6OS2/c1-24(2)15-5-3-4-14(10-15)21-18(26)20-13-8-6-12(7-9-13)19-17(25)16-11-27-23-22-16/h3-11H,1-2H3,(H,19,25)(H2,20,21,26)
InChIKeyGHCNMXQORVPJAA-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.67
Rot. Bonds5

About N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 57246907) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID57246907
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC NameN-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCN(C)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1
InChIInChI=1S/C18H18N6OS2/c1-24(2)15-5-3-4-14(10-15)21-18(26)20-13-8-6-12(7-9-13)19-17(25)16-11-27-23-22-16/h3-11H,1-2H3,(H,19,25)(H2,20,21,26)
InChIKeyGHCNMXQORVPJAA-UHFFFAOYSA-N
XLogP3.67
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_O(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57088566
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-(3-bromo-4-methylphenyl)thiadiazole-4-carboxamide
CID 61068672
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484314
4-chloro-N-[3-(dimethylamino)phenyl]benzamide
CID 2310755
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
N-(4-carbamothioylphenyl)-3-(dimethylamino)benzamide
CID 43329185
2-hydroxy-4-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214129

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 57246907) is N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is CN(C)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1.
What is the InChIKey of N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is GHCNMXQORVPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-24(2)15-5-3-4-14(10-15)21-18(26)20-13-8-6-12(7-9-13)19-17(25)16-11-27-23-22-16/h3-11H,1-2H3,(H,19,25)(H2,20,21,26).
What are the key properties of N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 398.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 57246907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).