N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide

C21H21N3OS — CID 22149303

IUPACN-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide
SMILESN/C(=N\CCSCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H21N3OS/c22-21(23-13-14-26-15-16-7-2-1-3-8-16)24-20(25)19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H3,22,23,24,25)
InChIKeySCUAQJISICVHPS-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.82
Rot. Bonds6

About N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide

N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide (PubChem CID 22149303) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide
PubChem CID22149303
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide
SMILESN/C(=N\CCSCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H21N3OS/c22-21(23-13-14-26-15-16-7-2-1-3-8-16)24-20(25)19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H3,22,23,24,25)
InChIKeySCUAQJISICVHPS-UHFFFAOYSA-N
XLogP3.82
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.82
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'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide?
The IUPAC name of N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide (CID 22149303) is N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide is N/C(=N\CCSCc1ccccc1)NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide?
The InChIKey is SCUAQJISICVHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c22-21(23-13-14-26-15-16-7-2-1-3-8-16)24-20(25)19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H3,22,23,24,25).
What are the key properties of N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide?
N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-benzylsulfanylethyl)carbamimidoyl]naphthalene-1-carboxamide is sourced from PubChem (CID 22149303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).