methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate

C22H21N3OS — CID 44574729

IUPACmethyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H21N3OS/c1-27-22(23)24-16-10-12-17(13-11-16)26-15-14-25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13H,14-15H2,1H3,(H2,23,24)
InChIKeyRDLXQWSXSUYJPA-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.18
Rot. Bonds5

About methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate

methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate (PubChem CID 44574729) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate
PubChem CID44574729
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Namemethyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H21N3OS/c1-27-22(23)24-16-10-12-17(13-11-16)26-15-14-25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13H,14-15H2,1H3,(H2,23,24)
InChIKeyRDLXQWSXSUYJPA-UHFFFAOYSA-N
XLogP5.18
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate (CID 44574729) is methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate is CS/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate?
The InChIKey is RDLXQWSXSUYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-27-22(23)24-16-10-12-17(13-11-16)26-15-14-25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13H,14-15H2,1H3,(H2,23,24).
What are the key properties of methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate?
methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate has a molecular weight of 375.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(2-carbazol-9-ylethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 44574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).