N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide

C18H17N5O2S2 — CID 10135570

IUPACN-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCOc2ccccc2)cc1)c1csnn1
InChIInChI=1S/C18H17N5O2S2/c24-17(16-12-27-23-22-16)20-13-6-8-14(9-7-13)21-18(26)19-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,20,24)(H2,19,21,26)
InChIKeyXRVBTERVFZMWII-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.16
Rot. Bonds7

About N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide

N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide (PubChem CID 10135570) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
PubChem CID10135570
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCOc2ccccc2)cc1)c1csnn1
InChIInChI=1S/C18H17N5O2S2/c24-17(16-12-27-23-22-16)20-13-6-8-14(9-7-13)21-18(26)19-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,20,24)(H2,19,21,26)
InChIKeyXRVBTERVFZMWII-UHFFFAOYSA-N
XLogP3.16
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184621
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
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
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
6-(2-phenoxyethylamino)-N-phenylpyridazine-3-carboxamide
CID 133313334
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide (CID 10135570) is N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NCCOc2ccccc2)cc1)c1csnn1.
What is the InChIKey of N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide?
The InChIKey is XRVBTERVFZMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c24-17(16-12-27-23-22-16)20-13-6-8-14(9-7-13)21-18(26)19-10-11-25-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,20,24)(H2,19,21,26).
What are the key properties of N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide?
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 10135570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).