N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide

C16H11Cl2N5OS2 — CID 57052154

IUPACN-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1)c1csnn1
InChIInChI=1S/C16H11Cl2N5OS2/c17-11-2-1-3-12(14(11)18)21-16(25)20-10-6-4-9(5-7-10)19-15(24)13-8-26-23-22-13/h1-8H,(H,19,24)(H2,20,21,25)
InChIKeyRVDABKQPBVJEJP-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.91
Rot. Bonds4

About N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 57052154) has the molecular formula C16H11Cl2N5OS2 and a molecular weight of 424.34 g/mol. Its IUPAC name is N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID57052154
Molecular FormulaC16H11Cl2N5OS2
Molecular Weight424.34 g/mol
Exact Mass422.98
IUPAC NameN-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1)c1csnn1
InChIInChI=1S/C16H11Cl2N5OS2/c17-11-2-1-3-12(14(11)18)21-16(25)20-10-6-4-9(5-7-10)19-15(24)13-8-26-23-22-13/h1-8H,(H,19,24)(H2,20,21,25)
InChIKeyRVDABKQPBVJEJP-UHFFFAOYSA-N
XLogP4.91
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57246907
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
N-(6-amino-3-pyridinyl)thiadiazole-4-carboxamide
CID 65216177
(thiadiazole-4-carbonylamino) 2-chlorobenzoate
CID 1475532
1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
CID 2956827
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57081310
1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
CID 59654557

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 57052154) is N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1)c1csnn1.
What is the InChIKey of N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is RVDABKQPBVJEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS2/c17-11-2-1-3-12(14(11)18)21-16(25)20-10-6-4-9(5-7-10)19-15(24)13-8-26-23-22-13/h1-8H,(H,19,24)(H2,20,21,25).
What are the key properties of N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 424.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 57052154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).