[3-(7-phenylheptoxy)phenyl]thiourea

C20H26N2OS — CID 24798539

IUPAC[3-(7-phenylheptoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCc2ccccc2)c1
InChIInChI=1S/C20H26N2OS/c21-20(24)22-18-13-9-14-19(16-18)23-15-8-3-1-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,1-3,5,8,10,15H2,(H3,21,22,24)
InChIKeyRWDRJBVWLMICOK-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.91
Rot. Bonds10

About [3-(7-phenylheptoxy)phenyl]thiourea

[3-(7-phenylheptoxy)phenyl]thiourea (PubChem CID 24798539) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is [3-(7-phenylheptoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(7-phenylheptoxy)phenyl]thiourea
PubChem CID24798539
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name[3-(7-phenylheptoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCc2ccccc2)c1
InChIInChI=1S/C20H26N2OS/c21-20(24)22-18-13-9-14-19(16-18)23-15-8-3-1-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,1-3,5,8,10,15H2,(H3,21,22,24)
InChIKeyRWDRJBVWLMICOK-UHFFFAOYSA-N
XLogP4.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.91
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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Related Compounds

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
CID 45485990
[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea
CID 89275267
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-(6-phenylhexoxy)phenol
CID 54079626
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302

Frequently Asked Questions

What is the IUPAC name of [3-(7-phenylheptoxy)phenyl]thiourea?
The IUPAC name of [3-(7-phenylheptoxy)phenyl]thiourea (CID 24798539) is [3-(7-phenylheptoxy)phenyl]thiourea.
What is the SMILES notation for [3-(7-phenylheptoxy)phenyl]thiourea?
The canonical SMILES for [3-(7-phenylheptoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCCCc2ccccc2)c1.
What is the InChIKey of [3-(7-phenylheptoxy)phenyl]thiourea?
The InChIKey is RWDRJBVWLMICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c21-20(24)22-18-13-9-14-19(16-18)23-15-8-3-1-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,1-3,5,8,10,15H2,(H3,21,22,24).
What are the key properties of [3-(7-phenylheptoxy)phenyl]thiourea?
[3-(7-phenylheptoxy)phenyl]thiourea has a molecular weight of 342.51 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-phenylheptoxy)phenyl]thiourea is sourced from PubChem (CID 24798539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).