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

C10H8N4S2 — CID 702352

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)
InChIKeyCVKQYFVIIWAGRP-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.28
Rot. Bonds3

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 702352) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID702352
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)
InChIKeyCVKQYFVIIWAGRP-UHFFFAOYSA-N
XLogP2.28
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 723666
1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
CID 99285
5-(2-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 735097
2-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitrile
CID 721621
5-[(3-Methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine
CID 571196
5-{[(4-Methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 693296
5-(4-Phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47061602
5-(3-Cyclopropyl-1-phenylpropylthio)-1,3,4-thiadiazole-2-ylamine
CID 2872803
5-{[(3-Fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 1480621
5-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8094254
5-{[(2-Methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 3624018
5-[(2-Phenylethyl)thio]-1,3,4-thiadiazol-2-amine
CID 8090358

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 702352) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(N)s2)cc1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is CVKQYFVIIWAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 702352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).