[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate

C15H17N5OS3 — CID 8911043

IUPAC[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCCCNc1nnc(SCC(=O)Nc2ccc(SC#N)cc2C)s1
InChIInChI=1S/C15H17N5OS3/c1-3-6-17-14-19-20-15(24-14)22-8-13(21)18-12-5-4-11(23-9-16)7-10(12)2/h4-5,7H,3,6,8H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyBBGNTTJLLWUGLB-UHFFFAOYSA-N
MW379.54 g/mol
LogP3.97
Rot. Bonds8

About [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate

[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate (PubChem CID 8911043) has the molecular formula C15H17N5OS3 and a molecular weight of 379.54 g/mol. Its IUPAC name is [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
PubChem CID8911043
Molecular FormulaC15H17N5OS3
Molecular Weight379.54 g/mol
Exact Mass379.06
IUPAC Name[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCCCNc1nnc(SCC(=O)Nc2ccc(SC#N)cc2C)s1
InChIInChI=1S/C15H17N5OS3/c1-3-6-17-14-19-20-15(24-14)22-8-13(21)18-12-5-4-11(23-9-16)7-10(12)2/h4-5,7H,3,6,8H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyBBGNTTJLLWUGLB-UHFFFAOYSA-N
XLogP3.97
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 7999955
N-(2-chloro-4-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909869
N-(5-chloro-2-cyanophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910009
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-(2,6-dichloro-3-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909884
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863
N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2782283
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930
N-(2-methoxy-5-methylphenyl)-2-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 27764862
ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504479
[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
CID 7762426

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate (CID 8911043) is [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate is CCCNc1nnc(SCC(=O)Nc2ccc(SC#N)cc2C)s1.
What is the InChIKey of [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate?
The InChIKey is BBGNTTJLLWUGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS3/c1-3-6-17-14-19-20-15(24-14)22-8-13(21)18-12-5-4-11(23-9-16)7-10(12)2/h4-5,7H,3,6,8H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate?
[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate has a molecular weight of 379.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 8911043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).