N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C17H23N5OS — CID 111191880

IUPACN-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCc1ccccn1
InChIInChI=1S/C17H23N5OS/c1-18-17(22-12-8-14-6-2-3-9-19-14)21-11-5-10-20-16(23)15-7-4-13-24-15/h2-4,6-7,9,13H,5,8,10-12H2,1H3,(H,20,23)(H2,18,21,22)
InChIKeyKXPBYMRMEAXOID-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.67
Rot. Bonds8

About N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111191880) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111191880
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCc1ccccn1
InChIInChI=1S/C17H23N5OS/c1-18-17(22-12-8-14-6-2-3-9-19-14)21-11-5-10-20-16(23)15-7-4-13-24-15/h2-4,6-7,9,13H,5,8,10-12H2,1H3,(H,20,23)(H2,18,21,22)
InChIKeyKXPBYMRMEAXOID-UHFFFAOYSA-N
XLogP1.67
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]thiophene-2-carboxamide
CID 51301332
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
1-(5-methoxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191752
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194663
N-[3-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111524781

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111191880) is N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(\NCCCNC(=O)c1cccs1)NCCc1ccccn1.
What is the InChIKey of N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is KXPBYMRMEAXOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-18-17(22-12-8-14-6-2-3-9-19-14)21-11-5-10-20-16(23)15-7-4-13-24-15/h2-4,6-7,9,13H,5,8,10-12H2,1H3,(H,20,23)(H2,18,21,22).
What are the key properties of N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).