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

C19H28N4OS2 — CID 111673216

IUPACN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H28N4OS2/c1-3-20-19(23-14-15(2)13-16-7-4-11-25-16)22-10-6-9-21-18(24)17-8-5-12-26-17/h4-5,7-8,11-12,15H,3,6,9-10,13-14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyMBAJRGKWFFYELK-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.36
Rot. Bonds10

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

N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111673216) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111673216
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC NameN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H28N4OS2/c1-3-20-19(23-14-15(2)13-16-7-4-11-25-16)22-10-6-9-21-18(24)17-8-5-12-26-17/h4-5,7-8,11-12,15H,3,6,9-10,13-14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyMBAJRGKWFFYELK-UHFFFAOYSA-N
XLogP3.36
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.36
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-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109408511
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110938228
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111673216) is N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is MBAJRGKWFFYELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-3-20-19(23-14-15(2)13-16-7-4-11-25-16)22-10-6-9-21-18(24)17-8-5-12-26-17/h4-5,7-8,11-12,15H,3,6,9-10,13-14H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 392.59 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111673216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).