2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

C18H16N4O2S2 — CID 1369306

IUPAC2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c(C#N)c1C
InChIInChI=1S/C18H16N4O2S2/c1-8-5-12(6-13-15(23)20-18(25)21-16(13)24)10(3)22(8)17-14(7-19)9(2)11(4)26-17/h5-6H,1-4H3,(H2,20,21,23,24,25)
InChIKeyKAXAUPAVMGXRQJ-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.56
Rot. Bonds2

About 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 1369306) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID1369306
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c(C#N)c1C
InChIInChI=1S/C18H16N4O2S2/c1-8-5-12(6-13-15(23)20-18(25)21-16(13)24)10(3)22(8)17-14(7-19)9(2)11(4)26-17/h5-6H,1-4H3,(H2,20,21,23,24,25)
InChIKeyKAXAUPAVMGXRQJ-UHFFFAOYSA-N
XLogP2.56
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 1369306) is 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is Cc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is KAXAUPAVMGXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-8-5-12(6-13-15(23)20-18(25)21-16(13)24)10(3)22(8)17-14(7-19)9(2)11(4)26-17/h5-6H,1-4H3,(H2,20,21,23,24,25).
What are the key properties of 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 384.49 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 1369306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).