1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C18H23N5OS2 — CID 54376798

IUPAC1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C18H23N5OS2/c1-2-3-4-5-6-7-11-25-18-23-22-17(26-18)21-16(24)20-15-10-8-9-14(12-15)13-19/h8-10,12H,2-7,11H2,1H3,(H2,20,21,22,24)
InChIKeyUXBSWGGUEPQVDE-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.51
Rot. Bonds10

About 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 54376798) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID54376798
Molecular FormulaC18H23N5OS2
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Name1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C18H23N5OS2/c1-2-3-4-5-6-7-11-25-18-23-22-17(26-18)21-16(24)20-15-10-8-9-14(12-15)13-19/h8-10,12H,2-7,11H2,1H3,(H2,20,21,22,24)
InChIKeyUXBSWGGUEPQVDE-UHFFFAOYSA-N
XLogP5.51
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 70088664
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(3-cyanophenyl)octanamide
CID 4958584
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 70103869
N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
CID 94698040
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
CID 19227273

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 54376798) is 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCCCCCCSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is UXBSWGGUEPQVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-2-3-4-5-6-7-11-25-18-23-22-17(26-18)21-16(24)20-15-10-8-9-14(12-15)13-19/h8-10,12H,2-7,11H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 389.55 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 54376798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).