N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide

C14H15N3OS2 — CID 18536844

IUPACN-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccccc2)c(SC)s1
InChIInChI=1S/C14H15N3OS2/c1-19-14-10(7-11(20-14)12(15)16)13(18)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H,17,18)
InChIKeyAKLATKICCONHTN-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.68
Rot. Bonds5

About N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide

N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide (PubChem CID 18536844) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide
PubChem CID18536844
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC NameN-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccccc2)c(SC)s1
InChIInChI=1S/C14H15N3OS2/c1-19-14-10(7-11(20-14)12(15)16)13(18)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H,17,18)
InChIKeyAKLATKICCONHTN-UHFFFAOYSA-N
XLogP2.68
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide?
The IUPAC name of N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide (CID 18536844) is N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide?
The canonical SMILES for N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide is [H]/N=C(\N)c1cc(C(=O)NCc2ccccc2)c(SC)s1.
What is the InChIKey of N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide?
The InChIKey is AKLATKICCONHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-19-14-10(7-11(20-14)12(15)16)13(18)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H,17,18).
What are the key properties of N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide?
N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide is sourced from PubChem (CID 18536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).