[4-(5-phenylpentoxy)phenyl]thiourea

C18H22N2OS — CID 44573511

IUPAC[4-(5-phenylpentoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c19-18(22)20-16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H3,19,20,22)
InChIKeyRRTHDDIXACJHPW-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.13
Rot. Bonds8

About [4-(5-phenylpentoxy)phenyl]thiourea

[4-(5-phenylpentoxy)phenyl]thiourea (PubChem CID 44573511) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is [4-(5-phenylpentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[4-(5-phenylpentoxy)phenyl]thiourea
PubChem CID44573511
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[4-(5-phenylpentoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c19-18(22)20-16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H3,19,20,22)
InChIKeyRRTHDDIXACJHPW-UHFFFAOYSA-N
XLogP4.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-phenylpentoxy)phenyl]thiourea?
The IUPAC name of [4-(5-phenylpentoxy)phenyl]thiourea (CID 44573511) is [4-(5-phenylpentoxy)phenyl]thiourea.
What is the SMILES notation for [4-(5-phenylpentoxy)phenyl]thiourea?
The canonical SMILES for [4-(5-phenylpentoxy)phenyl]thiourea is NC(=S)Nc1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of [4-(5-phenylpentoxy)phenyl]thiourea?
The InChIKey is RRTHDDIXACJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c19-18(22)20-16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H3,19,20,22).
What are the key properties of [4-(5-phenylpentoxy)phenyl]thiourea?
[4-(5-phenylpentoxy)phenyl]thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenylpentoxy)phenyl]thiourea is sourced from PubChem (CID 44573511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).