N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide

C18H20N2S2 — CID 101046425

IUPACN,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
SMILESC[C@H](NC(=S)C(=S)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2S2/c1-13(15-9-5-3-6-10-15)19-17(21)18(22)20-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1
InChIKeyRQPXTLOICWKHBJ-KBPBESRZSA-N
MW328.51 g/mol
LogP4.34
Rot. Bonds4

About N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide

N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide (PubChem CID 101046425) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
PubChem CID101046425
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC NameN,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
SMILESC[C@H](NC(=S)C(=S)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2S2/c1-13(15-9-5-3-6-10-15)19-17(21)18(22)20-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1
InChIKeyRQPXTLOICWKHBJ-KBPBESRZSA-N
XLogP4.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11818469
[(1R)-1-phenylethyl]thiourea
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CID 3032776
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
potassium N-(1-phenylethyl)carbamodithioate
CID 23667328
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
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1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
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ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
1-hydroxy-3-[(1R)-1-phenylethyl]urea
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(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide?
The IUPAC name of N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide (CID 101046425) is N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide.
What is the SMILES notation for N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide?
The canonical SMILES for N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide is C[C@H](NC(=S)C(=S)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide?
The InChIKey is RQPXTLOICWKHBJ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-13(15-9-5-3-6-10-15)19-17(21)18(22)20-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1.
What are the key properties of N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide?
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide has a molecular weight of 328.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide is sourced from PubChem (CID 101046425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).