1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea

C36H41N5OS2 — CID 45485993

IUPAC1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)c1
InChIInChI=1S/C36H41N5OS2/c1-25-20-26(2)22-29(21-25)41-33-15-8-7-14-31(33)32-24-28(16-17-34(32)41)40-36(44)38-18-9-5-3-4-6-10-19-42-30-13-11-12-27(23-30)39-35(37)43/h7-8,11-17,20-24H,3-6,9-10,18-19H2,1-2H3,(H3,37,39,43)(H2,38,40,44)
InChIKeyGPEGUNYTESLLTJ-UHFFFAOYSA-N
MW623.89 g/mol
LogP8.76
Rot. Bonds13

About 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea

1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea (PubChem CID 45485993) has the molecular formula C36H41N5OS2 and a molecular weight of 623.89 g/mol. Its IUPAC name is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea
PubChem CID45485993
Molecular FormulaC36H41N5OS2
Molecular Weight623.89 g/mol
Exact Mass623.28
IUPAC Name1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)c1
InChIInChI=1S/C36H41N5OS2/c1-25-20-26(2)22-29(21-25)41-33-15-8-7-14-31(33)32-24-28(16-17-34(32)41)40-36(44)38-18-9-5-3-4-6-10-19-42-30-13-11-12-27(23-30)39-35(37)43/h7-8,11-17,20-24H,3-6,9-10,18-19H2,1-2H3,(H3,37,39,43)(H2,38,40,44)
InChIKeyGPEGUNYTESLLTJ-UHFFFAOYSA-N
XLogP8.76
TPSA76.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea?
The IUPAC name of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea (CID 45485993) is 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea.
What is the SMILES notation for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea?
The canonical SMILES for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea is Cc1cc(C)cc(-n2c3ccccc3c3cc(NC(=S)NCCCCCCCCOc4cccc(NC(N)=S)c4)ccc32)c1.
What is the InChIKey of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea?
The InChIKey is GPEGUNYTESLLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5OS2/c1-25-20-26(2)22-29(21-25)41-33-15-8-7-14-31(33)32-24-28(16-17-34(32)41)40-36(44)38-18-9-5-3-4-6-10-19-42-30-13-11-12-27(23-30)39-35(37)43/h7-8,11-17,20-24H,3-6,9-10,18-19H2,1-2H3,(H3,37,39,43)(H2,38,40,44).
What are the key properties of 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea?
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea has a molecular weight of 623.89 g/mol, XLogP of 8.76, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(3,5-dimethylphenyl)carbazol-3-yl]thiourea is sourced from PubChem (CID 45485993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).