N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H30N4OS — CID 111946593

IUPACN-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCCC1CCCC1
InChIInChI=1S/C18H30N4OS/c1-19-18(21-11-4-9-15-7-2-3-8-15)22-13-6-12-20-17(23)16-10-5-14-24-16/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXXPHWDMCOPETFB-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.00
Rot. Bonds9

About N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111946593) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111946593
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCCC1CCCC1
InChIInChI=1S/C18H30N4OS/c1-19-18(21-11-4-9-15-7-2-3-8-15)22-13-6-12-20-17(23)16-10-5-14-24-16/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXXPHWDMCOPETFB-UHFFFAOYSA-N
XLogP3.00
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.00
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'}

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Related Compounds

N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
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
1-(3-cyclopentylpropyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257332
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-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
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-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111946593) is N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(/NCCCNC(=O)c1cccs1)NCCCC1CCCC1.
What is the InChIKey of N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is XXPHWDMCOPETFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-19-18(21-11-4-9-15-7-2-3-8-15)22-13-6-12-20-17(23)16-10-5-14-24-16/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111946593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).