1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea

C14H18N4OS — CID 47386683

IUPAC1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea
SMILESCCCCCNC(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C14H18N4OS/c1-2-3-4-9-15-14(19)16-12-7-5-11(6-8-12)13-10-20-18-17-13/h5-8,10H,2-4,9H2,1H3,(H2,15,16,19)
InChIKeyXAPXXBCQGZSYOC-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.52
Rot. Bonds6

About 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea

1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea (PubChem CID 47386683) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea
PubChem CID47386683
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea
SMILESCCCCCNC(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C14H18N4OS/c1-2-3-4-9-15-14(19)16-12-7-5-11(6-8-12)13-10-20-18-17-13/h5-8,10H,2-4,9H2,1H3,(H2,15,16,19)
InChIKeyXAPXXBCQGZSYOC-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The IUPAC name of 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea (CID 47386683) is 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea is CCCCCNC(=O)Nc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
The InChIKey is XAPXXBCQGZSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-3-4-9-15-14(19)16-12-7-5-11(6-8-12)13-10-20-18-17-13/h5-8,10H,2-4,9H2,1H3,(H2,15,16,19).
What are the key properties of 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea?
1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea has a molecular weight of 290.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[4-(thiadiazol-4-yl)phenyl]urea is sourced from PubChem (CID 47386683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).