N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

C21H24N6OS2 — CID 57088566

IUPACN-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCc1cc(CCNC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)ccc1N(C)C
InChIInChI=1S/C21H24N6OS2/c1-14-12-15(4-9-19(14)27(2)3)10-11-22-21(29)24-17-7-5-16(6-8-17)23-20(28)18-13-30-26-25-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H2,22,24,29)
InChIKeyFJSBSIUVSZDQDM-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.69
Rot. Bonds7

About N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 57088566) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID57088566
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC NameN-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCc1cc(CCNC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)ccc1N(C)C
InChIInChI=1S/C21H24N6OS2/c1-14-12-15(4-9-19(14)27(2)3)10-11-22-21(29)24-17-7-5-16(6-8-17)23-20(28)18-13-30-26-25-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H2,22,24,29)
InChIKeyFJSBSIUVSZDQDM-UHFFFAOYSA-N
XLogP3.69
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-(3-bromo-4-methylphenyl)thiadiazole-4-carboxamide
CID 61068672
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 90830649
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184621
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10117869
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 23821363

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 57088566) is N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is Cc1cc(CCNC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)ccc1N(C)C.
What is the InChIKey of N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is FJSBSIUVSZDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-14-12-15(4-9-19(14)27(2)3)10-11-22-21(29)24-17-7-5-16(6-8-17)23-20(28)18-13-30-26-25-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H2,22,24,29).
What are the key properties of N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 440.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 57088566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).