6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione

C14H12N4O2S2 — CID 658107

IUPAC6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione
SMILESC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S
InChIInChI=1S/C14H12N4O2S2/c1-15-11(9-5-3-7-19-9)18-13(21)16-12(17(2)14(18)22)10-6-4-8-20-10/h3-8H,1-2H3/b15-11+
InChIKeyMMXXOTUUIBIPNE-RVDMUPIBSA-N
MW332.41 g/mol
LogP3.46
Rot. Bonds2

About 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione

6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione (PubChem CID 658107) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione
PubChem CID658107
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC Name6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione
SMILESC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S
InChIInChI=1S/C14H12N4O2S2/c1-15-11(9-5-3-7-19-9)18-13(21)16-12(17(2)14(18)22)10-6-4-8-20-10/h3-8H,1-2H3/b15-11+
InChIKeyMMXXOTUUIBIPNE-RVDMUPIBSA-N
XLogP3.46
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-(Difurfuryl)thiourea
CID 3034210
3,5-Bis(2-furylmethyl)-1,3,5-thiadiazinane-2-thione
CID 332185
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
5-(2-Furanyl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 706129
4-butyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1767864
3-[4-(Furan-2-ylmethyl)-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
CID 360562
4-Ethyl-5-furan-2-yl-4H-(1,2,4)triazole-3-thiol
CID 661042
5-(2-furyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 716733
6-(furan-2-yl)-3-[C-(furan-2-yl)-N-(3-methoxypropyl)carbonimidoyl]-1-(3-methoxypropyl)-1,3,5-triazine-2,4-dithione
CID 1583933
[ethyl(furan-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(furan-2-ylmethyl)carbamodithioate
CID 168679324
1-benzyl-3-[(benzylimino)(2-furyl)methyl]-6-(2-furyl)-1,3,5-triazine-2,4(1H,3H)-dithione
CID 1110864
Thiourea, [4-(2-furanylmethyl)-5-thioxo-1,2,4-dithiazolidin-3-ylidene]dimethyl-
CID 5836849

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione (CID 658107) is 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione is C/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S.
What is the InChIKey of 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione?
The InChIKey is MMXXOTUUIBIPNE-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c1-15-11(9-5-3-7-19-9)18-13(21)16-12(17(2)14(18)22)10-6-4-8-20-10/h3-8H,1-2H3/b15-11+.
What are the key properties of 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione?
6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione has a molecular weight of 332.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-3-[C-(furan-2-yl)-N-methylcarbonimidoyl]-1-methyl-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 658107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).