benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate

C26H20FN3S2 — CID 122185846

IUPACbenzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
SMILESFc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C26H20FN3S2/c27-19-12-10-18(11-13-19)24-25-22(21-8-4-5-9-23(21)30-25)14-20(29-24)15-28-26(31)32-16-17-6-2-1-3-7-17/h1-14,30H,15-16H2,(H,28,31)
InChIKeyKXVTUVCQHWXQRO-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.83
Rot. Bonds5

About benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate

benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate (PubChem CID 122185846) has the molecular formula C26H20FN3S2 and a molecular weight of 457.60 g/mol. Its IUPAC name is benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
PubChem CID122185846
Molecular FormulaC26H20FN3S2
Molecular Weight457.60 g/mol
Exact Mass457.11
IUPAC Namebenzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
SMILESFc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C26H20FN3S2/c27-19-12-10-18(11-13-19)24-25-22(21-8-4-5-9-23(21)30-25)14-20(29-24)15-28-26(31)32-16-17-6-2-1-3-7-17/h1-14,30H,15-16H2,(H,28,31)
InChIKeyKXVTUVCQHWXQRO-UHFFFAOYSA-N
XLogP6.83
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3,4,9-Tetrahydro-1-(phenylmethyl)-1H-pyrido(3,4-b)indole
CID 71167
6-Fluoro-2-(4-fluorophenyl)-3-(piperidin-3-yl)-1H-indole
CID 9948670
3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-phenyl-1H-indole
CID 10708935
2-[4-(methylthio)benzyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 766049
6-fluoro-2-(4-fluorophenyl)-3-[(3R,4R)-4-fluoropiperidin-3-yl]-1H-indole
CID 10520440
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-phenyl-1H-indole
CID 12111141
(R)-1-Phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 746501
2-Ethyl-6-fluoro-3-{1-[3-(4-fluoro-phenylsulfanyl)-propyl]-piperidin-4-yl}-1H-indole
CID 57718837
2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole
CID 66906657
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine
CID 142590757
1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 198967
1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 201184

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?
The IUPAC name of benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate (CID 122185846) is benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate.
What is the SMILES notation for benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?
The canonical SMILES for benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate is Fc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?
The InChIKey is KXVTUVCQHWXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3S2/c27-19-12-10-18(11-13-19)24-25-22(21-8-4-5-9-23(21)30-25)14-20(29-24)15-28-26(31)32-16-17-6-2-1-3-7-17/h1-14,30H,15-16H2,(H,28,31).
What are the key properties of benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?
benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate has a molecular weight of 457.60 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate is sourced from PubChem (CID 122185846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).