(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

C24H36N2S — CID 146516060

IUPAC(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCN[C@H](CNSc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
InChIInChI=1S/C24H36N2S/c1-16(2)20-13-21(17(3)4)24(22(14-20)18(5)6)27-26-15-23(25-7)19-11-9-8-10-12-19/h8-14,16-18,23,25-26H,15H2,1-7H3/t23-/m1/s1
InChIKeyDXQXRLQAYGCQAY-HSZRJFAPSA-N
MW384.63 g/mol
LogP6.61
Rot. Bonds9

About (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (PubChem CID 146516060) has the molecular formula C24H36N2S and a molecular weight of 384.63 g/mol. Its IUPAC name is (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
PubChem CID146516060
Molecular FormulaC24H36N2S
Molecular Weight384.63 g/mol
Exact Mass384.26
IUPAC Name(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCN[C@H](CNSc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
InChIInChI=1S/C24H36N2S/c1-16(2)20-13-21(17(3)4)24(22(14-20)18(5)6)27-26-15-23(25-7)19-11-9-8-10-12-19/h8-14,16-18,23,25-26H,15H2,1-7H3/t23-/m1/s1
InChIKeyDXQXRLQAYGCQAY-HSZRJFAPSA-N
XLogP6.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 83815397
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CID 130468489
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
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N,N'-dimethyl-N'-phenyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
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2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506
2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 173006325
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CID 114998457

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The IUPAC name of (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (CID 146516060) is (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.
What is the SMILES notation for (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The canonical SMILES for (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is CN[C@H](CNSc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1.
What is the InChIKey of (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The InChIKey is DXQXRLQAYGCQAY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H36N2S/c1-16(2)20-13-21(17(3)4)24(22(14-20)18(5)6)27-26-15-23(25-7)19-11-9-8-10-12-19/h8-14,16-18,23,25-26H,15H2,1-7H3/t23-/m1/s1.
What are the key properties of (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine has a molecular weight of 384.63 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is sourced from PubChem (CID 146516060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).