2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide

C18H23FN4OS — CID 111892913

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1sccc1C)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H23FN4OS/c1-12-7-8-25-16(12)11-23-18(21-2)22-10-14(17(20)24)9-13-3-5-15(19)6-4-13/h3-8,14H,9-11H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyWVCKNOGFAANRTO-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.20
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111892913) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111892913
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1sccc1C)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H23FN4OS/c1-12-7-8-25-16(12)11-23-18(21-2)22-10-14(17(20)24)9-13-3-5-15(19)6-4-13/h3-8,14H,9-11H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyWVCKNOGFAANRTO-UHFFFAOYSA-N
XLogP2.20
TPSA79.51 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 ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide (CID 111892913) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCc1sccc1C)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is WVCKNOGFAANRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12-7-8-25-16(12)11-23-18(21-2)22-10-14(17(20)24)9-13-3-5-15(19)6-4-13/h3-8,14H,9-11H2,1-2H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 362.47 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111892913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).