N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide

C16H19N3OS — CID 22149267

IUPACN-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H19N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)
InChIKeyUAHRZSFLMXMQQA-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.82
Rot. Bonds6

About N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide

N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide (PubChem CID 22149267) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide
PubChem CID22149267
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H19N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)
InChIKeyUAHRZSFLMXMQQA-UHFFFAOYSA-N
XLogP2.82
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide (CID 22149267) is N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide is N/C(=N\CCCCc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide?
The InChIKey is UAHRZSFLMXMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20).
What are the key properties of N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide?
N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide has a molecular weight of 301.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4-phenylbutyl)carbamimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 22149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).