pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate

C27H26N4S2 — CID 154944652

IUPACpyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate
SMILESS=C(SCc1cccnc1)N(CCc1c[nH]c2ccccc12)CCc1c[nH]c2ccccc12
InChIInChI=1S/C27H26N4S2/c32-27(33-19-20-6-5-13-28-16-20)31(14-11-21-17-29-25-9-3-1-7-23(21)25)15-12-22-18-30-26-10-4-2-8-24(22)26/h1-10,13,16-18,29-30H,11-12,14-15,19H2
InChIKeyLNWNOFJZNSHAHR-UHFFFAOYSA-N
MW470.67 g/mol
LogP6.35
Rot. Bonds8

About pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate

pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate (PubChem CID 154944652) has the molecular formula C27H26N4S2 and a molecular weight of 470.67 g/mol. Its IUPAC name is pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate
PubChem CID154944652
Molecular FormulaC27H26N4S2
Molecular Weight470.67 g/mol
Exact Mass470.16
IUPAC Namepyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate
SMILESS=C(SCc1cccnc1)N(CCc1c[nH]c2ccccc12)CCc1c[nH]c2ccccc12
InChIInChI=1S/C27H26N4S2/c32-27(33-19-20-6-5-13-28-16-20)31(14-11-21-17-29-25-9-3-1-7-23(21)25)15-12-22-18-30-26-10-4-2-8-24(22)26/h1-10,13,16-18,29-30H,11-12,14-15,19H2
InChIKeyLNWNOFJZNSHAHR-UHFFFAOYSA-N
XLogP6.35
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 77090076
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
10-(1H-indol-3-yl)-1-pyridin-3-yldecan-3-one
CID 158901576
N-[2-[acetyl(pyridin-3-ylmethyl)amino]ethyl]-2-(1H-indol-3-yl)acetamide
CID 113055312
N-cyclopropyl-2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46124380
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
4-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108556
5-(1H-indol-3-yl)-1-phenylpentane-2-thione
CID 58171080
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113121768
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997
2-(1H-indol-3-yl)-N-[(3-pyridin-3-ylphenyl)methyl]ethanamine
CID 150264043

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate?
The IUPAC name of pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate (CID 154944652) is pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate.
What is the SMILES notation for pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate?
The canonical SMILES for pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate is S=C(SCc1cccnc1)N(CCc1c[nH]c2ccccc12)CCc1c[nH]c2ccccc12.
What is the InChIKey of pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate?
The InChIKey is LNWNOFJZNSHAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S2/c32-27(33-19-20-6-5-13-28-16-20)31(14-11-21-17-29-25-9-3-1-7-23(21)25)15-12-22-18-30-26-10-4-2-8-24(22)26/h1-10,13,16-18,29-30H,11-12,14-15,19H2.
What are the key properties of pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate?
pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate has a molecular weight of 470.67 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N,N-bis[2-(1H-indol-3-yl)ethyl]carbamodithioate is sourced from PubChem (CID 154944652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).