N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide

C18H15F2N5OS2 — CID 90830649

IUPACN-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
SMILESCc1c(F)cc(F)cc1NC(=S)NCc1ccc(NC(=O)c2csnn2)cc1
InChIInChI=1S/C18H15F2N5OS2/c1-10-14(20)6-12(19)7-15(10)23-18(27)21-8-11-2-4-13(5-3-11)22-17(26)16-9-28-25-24-16/h2-7,9H,8H2,1H3,(H,22,26)(H2,21,23,27)
InChIKeyUFANRSIFUOMJON-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.86
Rot. Bonds5

About N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide

N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide (PubChem CID 90830649) has the molecular formula C18H15F2N5OS2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
PubChem CID90830649
Molecular FormulaC18H15F2N5OS2
Molecular Weight419.48 g/mol
Exact Mass419.07
IUPAC NameN-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
SMILESCc1c(F)cc(F)cc1NC(=S)NCc1ccc(NC(=O)c2csnn2)cc1
InChIInChI=1S/C18H15F2N5OS2/c1-10-14(20)6-12(19)7-15(10)23-18(27)21-8-11-2-4-13(5-3-11)22-17(26)16-9-28-25-24-16/h2-7,9H,8H2,1H3,(H,22,26)(H2,21,23,27)
InChIKeyUFANRSIFUOMJON-UHFFFAOYSA-N
XLogP3.86
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57088566
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
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-(3-bromo-4-methylphenyl)thiadiazole-4-carboxamide
CID 61068672
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
N-[[4-(4-chlorophenoxy)phenyl]methyl]thiadiazole-4-carboxamide
CID 73254131
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
CID 62033869
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide (CID 90830649) is N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide is Cc1c(F)cc(F)cc1NC(=S)NCc1ccc(NC(=O)c2csnn2)cc1.
What is the InChIKey of N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The InChIKey is UFANRSIFUOMJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5OS2/c1-10-14(20)6-12(19)7-15(10)23-18(27)21-8-11-2-4-13(5-3-11)22-17(26)16-9-28-25-24-16/h2-7,9H,8H2,1H3,(H,22,26)(H2,21,23,27).
What are the key properties of N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 90830649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).