[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate

C18H15N5OS3 — CID 7999955

IUPAC[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C18H15N5OS3/c1-12-9-14(26-11-19)7-8-15(12)21-16(24)10-25-18-23-22-17(27-18)20-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyDWIMSPZOGVKAMZ-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.89
Rot. Bonds7

About [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate

[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate (PubChem CID 7999955) has the molecular formula C18H15N5OS3 and a molecular weight of 413.55 g/mol. Its IUPAC name is [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
PubChem CID7999955
Molecular FormulaC18H15N5OS3
Molecular Weight413.55 g/mol
Exact Mass413.04
IUPAC Name[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C18H15N5OS3/c1-12-9-14(26-11-19)7-8-15(12)21-16(24)10-25-18-23-22-17(27-18)20-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyDWIMSPZOGVKAMZ-UHFFFAOYSA-N
XLogP4.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate with MolForge

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Related Compounds

[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 8911043
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8675438
[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
CID 7762426
[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
CID 7647104
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40625938
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 2078216
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate (CID 7999955) is [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)CSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The InChIKey is DWIMSPZOGVKAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS3/c1-12-9-14(26-11-19)7-8-15(12)21-16(24)10-25-18-23-22-17(27-18)20-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,22)(H,21,24).
What are the key properties of [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate has a molecular weight of 413.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 7999955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).