4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

C16H10ClN3S3 — CID 3269537

IUPAC4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1
InChIInChI=1S/C16H10ClN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyAAPSHVDNDWJBOF-UHFFFAOYSA-N
MW375.93 g/mol
LogP5.48
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 3269537) has the molecular formula C16H10ClN3S3 and a molecular weight of 375.93 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID3269537
Molecular FormulaC16H10ClN3S3
Molecular Weight375.93 g/mol
Exact Mass374.97
IUPAC Name4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1
InChIInChI=1S/C16H10ClN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2
InChIKeyAAPSHVDNDWJBOF-UHFFFAOYSA-N
XLogP5.48
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
CID 30470106
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
CID 99800776
(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8522819
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377542
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
CID 3971776
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2450458

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 3269537) is 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is AAPSHVDNDWJBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S3/c17-13-5-7-14(8-6-13)20-16(21)23-15(19-20)22-10-12-3-1-11(9-18)2-4-12/h1-8H,10H2.
What are the key properties of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 375.93 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3269537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).