[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate

C16H12N4S5 — CID 13071639

IUPAC[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate
SMILESS=C(Nc1ccccc1)Sc1nnc(SC(=S)Nc2ccccc2)s1
InChIInChI=1S/C16H12N4S5/c21-13(17-11-7-3-1-4-8-11)23-15-19-20-16(25-15)24-14(22)18-12-9-5-2-6-10-12/h1-10H,(H,17,21)(H,18,22)
InChIKeyLGEALEXFHRSFIV-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.52
Rot. Bonds4

About [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate

[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate (PubChem CID 13071639) has the molecular formula C16H12N4S5 and a molecular weight of 420.64 g/mol. Its IUPAC name is [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate.

Molecular Properties

Compound Name[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate
PubChem CID13071639
Molecular FormulaC16H12N4S5
Molecular Weight420.64 g/mol
Exact Mass419.97
IUPAC Name[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate
SMILESS=C(Nc1ccccc1)Sc1nnc(SC(=S)Nc2ccccc2)s1
InChIInChI=1S/C16H12N4S5/c21-13(17-11-7-3-1-4-8-11)23-15-19-20-16(25-15)24-14(22)18-12-9-5-2-6-10-12/h1-10H,(H,17,21)(H,18,22)
InChIKeyLGEALEXFHRSFIV-UHFFFAOYSA-N
XLogP5.52
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(phenylcarbamothioylsulfanyl)lead
CID 141142278
(carbamoylamino) N-phenylcarbamodithioate
CID 174413845
tert-butyl N-phenylcarbamodithioate
CID 100915333
sodium;hydride;phenylthiourea
CID 174376840
phenylurea;thiourea
CID 160770333
1-phenyl-3-thiophen-2-ylthiourea
CID 22411779
1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
CID 3002888
phenylcarbamodithioic acid;hydrochloride
CID 141118460
CID 157222783
CID 157222783
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7883538
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643
(6,7-diphenyl-5-sulfanylidene-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-2-yl) N-phenylcarbamodithioate
CID 10051308

Frequently Asked Questions

What is the IUPAC name of [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate?
The IUPAC name of [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate (CID 13071639) is [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate.
What is the SMILES notation for [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate?
The canonical SMILES for [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate is S=C(Nc1ccccc1)Sc1nnc(SC(=S)Nc2ccccc2)s1.
What is the InChIKey of [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate?
The InChIKey is LGEALEXFHRSFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S5/c21-13(17-11-7-3-1-4-8-11)23-15-19-20-16(25-15)24-14(22)18-12-9-5-2-6-10-12/h1-10H,(H,17,21)(H,18,22).
What are the key properties of [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate?
[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate has a molecular weight of 420.64 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate is sourced from PubChem (CID 13071639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).