N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H28N4OS — CID 111208538

IUPACN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C18H28N4OS/c1-19-18(22-13-10-15-7-3-2-4-8-15)21-12-6-11-20-17(23)16-9-5-14-24-16/h5,7,9,14H,2-4,6,8,10-13H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyWKPHQDGHANGODM-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.92
Rot. Bonds8

About N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111208538) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111208538
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C18H28N4OS/c1-19-18(22-13-10-15-7-3-2-4-8-15)21-12-6-11-20-17(23)16-9-5-14-24-16/h5,7,9,14H,2-4,6,8,10-13H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyWKPHQDGHANGODM-UHFFFAOYSA-N
XLogP2.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-(4-Phenyl-butyl)-N''-(thiophene-2-carbonyl)-guanidine
CID 22149267
N-octylthiophene-2-carboxamide
CID 4219308
N-dodecylthiophene-2-carboxamide
CID 3262100
N'-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophene-2-carbohydrazide
CID 382043
N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiophene-3-carboxamide
CID 2225436
N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 25236351
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]thiophene-2-carboxamide
CID 833387
N-[2-(1-cyclohexen-1-yl)ethyl]-2-thiophenecarboxamide
CID 790905
2-Thiophenecarboxamide, N-hexadecyl-
CID 3323938
2-Thiophenecarboxamide, N-undecyl-
CID 3584142
2-Thiophenecarboxamide, N-heptyl-
CID 4198989
2-Thiophenecarboxamide, N-nonyl-
CID 4306136

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111208538) is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(\NCCCNC(=O)c1cccs1)NCCC1=CCCCC1.
What is the InChIKey of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is WKPHQDGHANGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-19-18(22-13-10-15-7-3-2-4-8-15)21-12-6-11-20-17(23)16-9-5-14-24-16/h5,7,9,14H,2-4,6,8,10-13H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 348.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111208538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).