1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea

C24H34N4OS2 — CID 25127312

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCCCCCCOc2cccc(NC(N)=S)c2)c1
InChIInChI=1S/C24H34N4OS2/c1-18-14-19(2)16-21(15-18)28-24(31)26-12-7-5-3-4-6-8-13-29-22-11-9-10-20(17-22)27-23(25)30/h9-11,14-17H,3-8,12-13H2,1-2H3,(H3,25,27,30)(H2,26,28,31)
InChIKeyAVUWWMAHOSENJG-UHFFFAOYSA-N
MW458.70 g/mol
LogP5.66
Rot. Bonds12

About 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 25127312) has the molecular formula C24H34N4OS2 and a molecular weight of 458.70 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID25127312
Molecular FormulaC24H34N4OS2
Molecular Weight458.70 g/mol
Exact Mass458.22
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCCCCCCOc2cccc(NC(N)=S)c2)c1
InChIInChI=1S/C24H34N4OS2/c1-18-14-19(2)16-21(15-18)28-24(31)26-12-7-5-3-4-6-8-13-29-22-11-9-10-20(17-22)27-23(25)30/h9-11,14-17H,3-8,12-13H2,1-2H3,(H3,25,27,30)(H2,26,28,31)
InChIKeyAVUWWMAHOSENJG-UHFFFAOYSA-N
XLogP5.66
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
CID 25128278
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
CID 45485990
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
1-(3,5-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]thiourea
CID 9218473

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea (CID 25127312) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NCCCCCCCCOc2cccc(NC(N)=S)c2)c1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is AVUWWMAHOSENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS2/c1-18-14-19(2)16-21(15-18)28-24(31)26-12-7-5-3-4-6-8-13-29-22-11-9-10-20(17-22)27-23(25)30/h9-11,14-17H,3-8,12-13H2,1-2H3,(H3,25,27,30)(H2,26,28,31).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 458.70 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 25127312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).