1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H36N6O3S — CID 144639218

IUPAC1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC/N=C(N)/N=C(\N)N(C)C.CC.CC.COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C11H11NO3S.C5H13N5.2C2H6/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9;1-8-4(6)9-5(7)10(2)3;2*1-2/h2-5,9H,6H2,1H3,(H,12,13,14);1-3H3,(H4,6,7,8,9);2*1-2H3
InChIKeyGVPDMLAHRFHPKP-UHFFFAOYSA-N
MW440.61 g/mol
LogP2.45
Rot. Bonds3

About 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 144639218) has the molecular formula C20H36N6O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID144639218
Molecular FormulaC20H36N6O3S
Molecular Weight440.61 g/mol
Exact Mass440.26
IUPAC Name1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC/N=C(N)/N=C(\N)N(C)C.CC.CC.COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C11H11NO3S.C5H13N5.2C2H6/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9;1-8-4(6)9-5(7)10(2)3;2*1-2/h2-5,9H,6H2,1H3,(H,12,13,14);1-3H3,(H4,6,7,8,9);2*1-2H3
InChIKeyGVPDMLAHRFHPKP-UHFFFAOYSA-N
XLogP2.45
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 144639218) is 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is C/N=C(N)/N=C(\N)N(C)C.CC.CC.COc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GVPDMLAHRFHPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S.C5H13N5.2C2H6/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9;1-8-4(6)9-5(7)10(2)3;2*1-2/h2-5,9H,6H2,1H3,(H,12,13,14);1-3H3,(H4,6,7,8,9);2*1-2H3.
What are the key properties of 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.61 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-(N'-methylcarbamimidoyl)guanidine;ethane;5-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144639218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).