1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea

C24H28N4OS2 — CID 87723502

IUPAC1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea
SMILESCc1ccc(OCCCCCNC(=S)Nc2cccc3ccccc23)c(NC(N)=S)c1
InChIInChI=1S/C24H28N4OS2/c1-17-12-13-22(21(16-17)27-23(25)30)29-15-6-2-5-14-26-24(31)28-20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-13,16H,2,5-6,14-15H2,1H3,(H3,25,27,30)(H2,26,28,31)
InChIKeyIQIBDHSYZHFJLJ-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.34
Rot. Bonds9

About 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea

1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea (PubChem CID 87723502) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea
PubChem CID87723502
Molecular FormulaC24H28N4OS2
Molecular Weight452.65 g/mol
Exact Mass452.17
IUPAC Name1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea
SMILESCc1ccc(OCCCCCNC(=S)Nc2cccc3ccccc23)c(NC(N)=S)c1
InChIInChI=1S/C24H28N4OS2/c1-17-12-13-22(21(16-17)27-23(25)30)29-15-6-2-5-14-26-24(31)28-20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-13,16H,2,5-6,14-15H2,1H3,(H3,25,27,30)(H2,26,28,31)
InChIKeyIQIBDHSYZHFJLJ-UHFFFAOYSA-N
XLogP5.34
TPSA71.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.34
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-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
CID 71392566
1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 90834146
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818750

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea (CID 87723502) is 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea is Cc1ccc(OCCCCCNC(=S)Nc2cccc3ccccc23)c(NC(N)=S)c1.
What is the InChIKey of 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea?
The InChIKey is IQIBDHSYZHFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c1-17-12-13-22(21(16-17)27-23(25)30)29-15-6-2-5-14-26-24(31)28-20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-13,16H,2,5-6,14-15H2,1H3,(H3,25,27,30)(H2,26,28,31).
What are the key properties of 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea?
1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea has a molecular weight of 452.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(carbamothioylamino)-4-methylphenoxy]pentyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 87723502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).