benzyl(9H-carbazol-1-yl)carbamothioic S-acid

C20H16N2OS — CID 23169616

IUPACbenzyl(9H-carbazol-1-yl)carbamothioic S-acid
SMILESO=C(S)N(Cc1ccccc1)c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H16N2OS/c23-20(24)22(13-14-7-2-1-3-8-14)18-12-6-10-16-15-9-4-5-11-17(15)21-19(16)18/h1-12,21H,13H2,(H,23,24)
InChIKeyTVIWZYPTXITJBU-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.38
Rot. Bonds3

About benzyl(9H-carbazol-1-yl)carbamothioic S-acid

benzyl(9H-carbazol-1-yl)carbamothioic S-acid (PubChem CID 23169616) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is benzyl(9H-carbazol-1-yl)carbamothioic S-acid.

Molecular Properties

Compound Namebenzyl(9H-carbazol-1-yl)carbamothioic S-acid
PubChem CID23169616
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Namebenzyl(9H-carbazol-1-yl)carbamothioic S-acid
SMILESO=C(S)N(Cc1ccccc1)c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C20H16N2OS/c23-20(24)22(13-14-7-2-1-3-8-14)18-12-6-10-16-15-9-4-5-11-17(15)21-19(16)18/h1-12,21H,13H2,(H,23,24)
InChIKeyTVIWZYPTXITJBU-UHFFFAOYSA-N
XLogP5.38
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(9H-carbazol-1-yl)carbamothioic S-acid?
The IUPAC name of benzyl(9H-carbazol-1-yl)carbamothioic S-acid (CID 23169616) is benzyl(9H-carbazol-1-yl)carbamothioic S-acid.
What is the SMILES notation for benzyl(9H-carbazol-1-yl)carbamothioic S-acid?
The canonical SMILES for benzyl(9H-carbazol-1-yl)carbamothioic S-acid is O=C(S)N(Cc1ccccc1)c1cccc2c1[nH]c1ccccc12.
What is the InChIKey of benzyl(9H-carbazol-1-yl)carbamothioic S-acid?
The InChIKey is TVIWZYPTXITJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c23-20(24)22(13-14-7-2-1-3-8-14)18-12-6-10-16-15-9-4-5-11-17(15)21-19(16)18/h1-12,21H,13H2,(H,23,24).
What are the key properties of benzyl(9H-carbazol-1-yl)carbamothioic S-acid?
benzyl(9H-carbazol-1-yl)carbamothioic S-acid has a molecular weight of 332.43 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(9H-carbazol-1-yl)carbamothioic S-acid is sourced from PubChem (CID 23169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).