2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide

C18H24N4OS — CID 123528404

IUPAC2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide
SMILESCNCCC/N=C(\C)NC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIInChI=1S/C18H24N4OS/c1-12-15(18(23)22-13(2)21-11-7-10-20-3)17(19)24-16(12)14-8-5-4-6-9-14/h4-6,8-9,20H,7,10-11,19H2,1-3H3,(H,21,22,23)
InChIKeyDIOYYVVKANMZSR-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.06
Rot. Bonds6

About 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide

2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide (PubChem CID 123528404) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide
PubChem CID123528404
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide
SMILESCNCCC/N=C(\C)NC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIInChI=1S/C18H24N4OS/c1-12-15(18(23)22-13(2)21-11-7-10-20-3)17(19)24-16(12)14-8-5-4-6-9-14/h4-6,8-9,20H,7,10-11,19H2,1-3H3,(H,21,22,23)
InChIKeyDIOYYVVKANMZSR-UHFFFAOYSA-N
XLogP3.06
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide (CID 123528404) is 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide is CNCCC/N=C(\C)NC(=O)c1c(N)sc(-c2ccccc2)c1C.
What is the InChIKey of 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide?
The InChIKey is DIOYYVVKANMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-15(18(23)22-13(2)21-11-7-10-20-3)17(19)24-16(12)14-8-5-4-6-9-14/h4-6,8-9,20H,7,10-11,19H2,1-3H3,(H,21,22,23).
What are the key properties of 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide?
2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 123528404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).