N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C15H20N4OS2 — CID 111257915

IUPACN-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCc1cccs1
InChIInChI=1S/C15H20N4OS2/c1-16-15(19-11-12-5-2-9-21-12)18-8-4-7-17-14(20)13-6-3-10-22-13/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,17,20)(H2,16,18,19)
InChIKeySRCDZPURQNDAFI-UHFFFAOYSA-N
MW336.49 g/mol
LogP2.29
Rot. Bonds7

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

N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111257915) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111257915
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC NameN-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCc1cccs1
InChIInChI=1S/C15H20N4OS2/c1-16-15(19-11-12-5-2-9-21-12)18-8-4-7-17-14(20)13-6-3-10-22-13/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,17,20)(H2,16,18,19)
InChIKeySRCDZPURQNDAFI-UHFFFAOYSA-N
XLogP2.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.29
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'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
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
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702
N-[3-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111876536
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
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-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111257915) is N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(/NCCCNC(=O)c1cccs1)NCc1cccs1.
What is the InChIKey of N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is SRCDZPURQNDAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-16-15(19-11-12-5-2-9-21-12)18-8-4-7-17-14(20)13-6-3-10-22-13/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,17,20)(H2,16,18,19).
What are the key properties of N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 336.49 g/mol, XLogP of 2.29, 7 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-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).