[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate

C23H25N3O2S — CID 143733575

IUPAC[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate
SMILESCC(c1cccc(OC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)c1)N(C)C
InChIInChI=1S/C23H25N3O2S/c1-16(26(2)3)17-5-4-6-20(15-17)28-23(27)25-19-9-13-22(14-10-19)29-21-11-7-18(24)8-12-21/h4-16H,24H2,1-3H3,(H,25,27)
InChIKeyXACVCWMNAVBYOB-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.65
Rot. Bonds6

About [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate

[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate (PubChem CID 143733575) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate
PubChem CID143733575
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate
SMILESCC(c1cccc(OC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)c1)N(C)C
InChIInChI=1S/C23H25N3O2S/c1-16(26(2)3)17-5-4-6-20(15-17)28-23(27)25-19-9-13-22(14-10-19)29-21-11-7-18(24)8-12-21/h4-16H,24H2,1-3H3,(H,25,27)
InChIKeyXACVCWMNAVBYOB-UHFFFAOYSA-N
XLogP5.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
N-(4-aminophenyl)-2-(3-propan-2-ylphenoxy)propanamide
CID 16794467
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
CID 169440124
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
CID 25175364
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[(Z,4S)-5-(dimethylamino)-4-methylpent-2-en-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68829982

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate?
The IUPAC name of [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate (CID 143733575) is [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate.
What is the SMILES notation for [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate?
The canonical SMILES for [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate is CC(c1cccc(OC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)c1)N(C)C.
What is the InChIKey of [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate?
The InChIKey is XACVCWMNAVBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16(26(2)3)17-5-4-6-20(15-17)28-23(27)25-19-9-13-22(14-10-19)29-21-11-7-18(24)8-12-21/h4-16H,24H2,1-3H3,(H,25,27).
What are the key properties of [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate?
[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate has a molecular weight of 407.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate is sourced from PubChem (CID 143733575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).