1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea

C14H18N4OS — CID 2103197

IUPAC1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea
SMILESCCCCNC(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C14H18N4OS/c1-2-3-9-15-13(19)16-14-18-17-12(20-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,15,16,18,19)
InChIKeyHZUNVCGDNZGYNU-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.05
Rot. Bonds6

About 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea (PubChem CID 2103197) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea.

Molecular Properties

Compound Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea
PubChem CID2103197
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea
SMILESCCCCNC(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C14H18N4OS/c1-2-3-9-15-13(19)16-14-18-17-12(20-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,15,16,18,19)
InChIKeyHZUNVCGDNZGYNU-UHFFFAOYSA-N
XLogP3.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea?
The IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea (CID 2103197) is 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea.
What is the SMILES notation for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea?
The canonical SMILES for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea is CCCCNC(=O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea?
The InChIKey is HZUNVCGDNZGYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-3-9-15-13(19)16-14-18-17-12(20-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea?
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea has a molecular weight of 290.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea is sourced from PubChem (CID 2103197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).