N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide

C18H13ClF3N5OS2 — CID 57233891

IUPACN-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C18H13ClF3N5OS2/c19-14-6-5-12(7-13(14)18(20,21)22)25-17(29)23-8-10-1-3-11(4-2-10)24-16(28)15-9-30-27-26-15/h1-7,9H,8H2,(H,24,28)(H2,23,25,29)
InChIKeyKUIGHWIFKSQLNT-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.95
Rot. Bonds5

About N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide

N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide (PubChem CID 57233891) has the molecular formula C18H13ClF3N5OS2 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
PubChem CID57233891
Molecular FormulaC18H13ClF3N5OS2
Molecular Weight471.92 g/mol
Exact Mass471.02
IUPAC NameN-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C18H13ClF3N5OS2/c19-14-6-5-12(7-13(14)18(20,21)22)25-17(29)23-8-10-1-3-11(4-2-10)24-16(28)15-9-30-27-26-15/h1-7,9H,8H2,(H,24,28)(H2,23,25,29)
InChIKeyKUIGHWIFKSQLNT-UHFFFAOYSA-N
XLogP4.95
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.95
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-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 90830649
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
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
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide (CID 57233891) is N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
The InChIKey is KUIGHWIFKSQLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5OS2/c19-14-6-5-12(7-13(14)18(20,21)22)25-17(29)23-8-10-1-3-11(4-2-10)24-16(28)15-9-30-27-26-15/h1-7,9H,8H2,(H,24,28)(H2,23,25,29).
What are the key properties of N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide?
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 57233891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).