1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea

C10H18N4O2S2 — CID 43990866

IUPAC1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea
SMILESCCCCSc1nnc(NC(=O)NCCOC)s1
InChIInChI=1S/C10H18N4O2S2/c1-3-4-7-17-10-14-13-9(18-10)12-8(15)11-5-6-16-2/h3-7H2,1-2H3,(H2,11,12,13,15)
InChIKeyMNVXDNKQXJMWDZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.20
Rot. Bonds8

About 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea

1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea (PubChem CID 43990866) has the molecular formula C10H18N4O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea
PubChem CID43990866
Molecular FormulaC10H18N4O2S2
Molecular Weight290.41 g/mol
Exact Mass290.09
IUPAC Name1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea
SMILESCCCCSc1nnc(NC(=O)NCCOC)s1
InChIInChI=1S/C10H18N4O2S2/c1-3-4-7-17-10-14-13-9(18-10)12-8(15)11-5-6-16-2/h3-7H2,1-2H3,(H2,11,12,13,15)
InChIKeyMNVXDNKQXJMWDZ-UHFFFAOYSA-N
XLogP2.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea (CID 43990866) is 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea is CCCCSc1nnc(NC(=O)NCCOC)s1.
What is the InChIKey of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea?
The InChIKey is MNVXDNKQXJMWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S2/c1-3-4-7-17-10-14-13-9(18-10)12-8(15)11-5-6-16-2/h3-7H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea?
1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea has a molecular weight of 290.41 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea is sourced from PubChem (CID 43990866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).