N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H23FN4OS — CID 111852998

IUPACN-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H23FN4OS/c1-13-11-14(6-7-15(13)19)12-23-18(20-2)22-9-4-8-21-17(24)16-5-3-10-25-16/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyOBGYHOCVCOLCGO-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.68
Rot. Bonds7

About N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111852998) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111852998
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC NameN-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H23FN4OS/c1-13-11-14(6-7-15(13)19)12-23-18(20-2)22-9-4-8-21-17(24)16-5-3-10-25-16/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyOBGYHOCVCOLCGO-UHFFFAOYSA-N
XLogP2.68
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111852998) is N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)c(C)c1.
What is the InChIKey of N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is OBGYHOCVCOLCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-13-11-14(6-7-15(13)19)12-23-18(20-2)22-9-4-8-21-17(24)16-5-3-10-25-16/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111852998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).