N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H26N4OS2 — CID 109513899

IUPACN-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCC1=CC=C(S1)CC(C)NC(=NC)NCCCNC(=O)C2=CC=CS2
InChIInChI=1S/C18H26N4OS2/c1-13(12-15-8-7-14(2)25-15)22-18(19-3)21-10-5-9-20-17(23)16-6-4-11-24-16/h4,6-8,11,13H,5,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyXPPGYKXPYVJDMU-UHFFFAOYSA-N
MW378.60 g/mol
LogP3.40
Rot. Bonds10

About N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 109513899) has the molecular formula C18H26N4OS2 and a molecular weight of 378.60 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID109513899
Molecular FormulaC18H26N4OS2
Molecular Weight378.60 g/mol
Exact Mass378.15
IUPAC NameN-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCC1=CC=C(S1)CC(C)NC(=NC)NCCCNC(=O)C2=CC=CS2
InChIInChI=1S/C18H26N4OS2/c1-13(12-15-8-7-14(2)25-15)22-18(19-3)21-10-5-9-20-17(23)16-6-4-11-24-16/h4,6-8,11,13H,5,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyXPPGYKXPYVJDMU-UHFFFAOYSA-N
XLogP3.40
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity447

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 53.40
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-(1-(Thiophen-2-yl)propan-2-yl)thiophene-2-carboxamide
CID 5105834
5-methyl-N-[4-[3-[(5-methylthiophene-2-carbonyl)amino]propylamino]butyl]thiophene-2-carboxamide
CID 145954988
N-{6-[(thien-2-ylcarbonyl)amino]hexyl}thiophene-2-carboxamide
CID 3094072
3-(2-(diethylamino)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-(thiophen-2-yl)ethyl)propanamide
CID 49662590
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109378240
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide
CID 109378241
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109379135
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109379136
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109471820
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 109473957

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 109513899) is N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CC1=CC=C(S1)CC(C)NC(=NC)NCCCNC(=O)C2=CC=CS2.
What is the InChIKey of N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is XPPGYKXPYVJDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c1-13(12-15-8-7-14(2)25-15)22-18(19-3)21-10-5-9-20-17(23)16-6-4-11-24-16/h4,6-8,11,13H,5,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 378.60 g/mol, XLogP of 3.40, 10 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-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 109513899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).