1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid

C15H14N2O2S2 — CID 102336345

IUPAC1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
SMILESS=C(S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O2S2/c20-15(21)17(9-12-2-1-5-16-7-12)8-11-3-4-13-14(6-11)19-10-18-13/h1-7H,8-10H2,(H,20,21)
InChIKeyFDVQZUZQRCKDPH-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.03
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid

1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid (PubChem CID 102336345) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
PubChem CID102336345
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
SMILESS=C(S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O2S2/c20-15(21)17(9-12-2-1-5-16-7-12)8-11-3-4-13-14(6-11)19-10-18-13/h1-7H,8-10H2,(H,20,21)
InChIKeyFDVQZUZQRCKDPH-UHFFFAOYSA-N
XLogP3.03
TPSA34.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164641594
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370494
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
2-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11921808
1-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46966464
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid (CID 102336345) is 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid is S=C(S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid?
The InChIKey is FDVQZUZQRCKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c20-15(21)17(9-12-2-1-5-16-7-12)8-11-3-4-13-14(6-11)19-10-18-13/h1-7H,8-10H2,(H,20,21).
What are the key properties of 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid?
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid has a molecular weight of 318.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid is sourced from PubChem (CID 102336345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).