[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C21H26N2O2S2 — CID 8520427

IUPAC[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O2S2/c1-4-23(5-2)21(26)27-15-19(24)22-20(16-9-7-6-8-10-16)17-11-13-18(25-3)14-12-17/h6-14,20H,4-5,15H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyORSAXUGDTBMQOE-HXUWFJFHSA-N
MW402.59 g/mol
LogP4.26
Rot. Bonds8

About [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8520427) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8520427
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Name[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O2S2/c1-4-23(5-2)21(26)27-15-19(24)22-20(16-9-7-6-8-10-16)17-11-13-18(25-3)14-12-17/h6-14,20H,4-5,15H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyORSAXUGDTBMQOE-HXUWFJFHSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8692831
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818916
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490931
2-(4-acetamidophenyl)sulfanyl-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8565521
2-(2,4-difluorophenyl)sulfanyl-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 9046695
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
CID 8557018
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489

Frequently Asked Questions

What is the IUPAC name of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8520427) is [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is ORSAXUGDTBMQOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-4-23(5-2)21(26)27-15-19(24)22-20(16-9-7-6-8-10-16)17-11-13-18(25-3)14-12-17/h6-14,20H,4-5,15H2,1-3H3,(H,22,24)/t20-/m1/s1.
What are the key properties of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 402.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8520427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).