N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine

C24H27NS2 — CID 3575822

IUPACN,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine
SMILESCc1ccccc1SCN(CCc1ccccc1)CSc1ccccc1C
InChIInChI=1S/C24H27NS2/c1-20-10-6-8-14-23(20)26-18-25(17-16-22-12-4-3-5-13-22)19-27-24-15-9-7-11-21(24)2/h3-15H,16-19H2,1-2H3
InChIKeyXPJBCYSDRUCTBK-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.65
Rot. Bonds9

About N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine

N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine (PubChem CID 3575822) has the molecular formula C24H27NS2 and a molecular weight of 393.62 g/mol. Its IUPAC name is N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine
PubChem CID3575822
Molecular FormulaC24H27NS2
Molecular Weight393.62 g/mol
Exact Mass393.16
IUPAC NameN,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine
SMILESCc1ccccc1SCN(CCc1ccccc1)CSc1ccccc1C
InChIInChI=1S/C24H27NS2/c1-20-10-6-8-14-23(20)26-18-25(17-16-22-12-4-3-5-13-22)19-27-24-15-9-7-11-21(24)2/h3-15H,16-19H2,1-2H3
InChIKeyXPJBCYSDRUCTBK-UHFFFAOYSA-N
XLogP6.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine?
The IUPAC name of N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine (CID 3575822) is N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine.
What is the SMILES notation for N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine?
The canonical SMILES for N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine is Cc1ccccc1SCN(CCc1ccccc1)CSc1ccccc1C.
What is the InChIKey of N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine?
The InChIKey is XPJBCYSDRUCTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NS2/c1-20-10-6-8-14-23(20)26-18-25(17-16-22-12-4-3-5-13-22)19-27-24-15-9-7-11-21(24)2/h3-15H,16-19H2,1-2H3.
What are the key properties of N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine?
N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine has a molecular weight of 393.62 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-methylphenyl)sulfanylmethyl]-2-phenylethanamine is sourced from PubChem (CID 3575822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).