dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium

C17H21N4O2S+ — CID 8659697

IUPACdimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-20(2)16(13-6-4-3-5-7-13)12-18-17(24)19-14-8-10-15(11-9-14)21(22)23/h3-11,16H,12H2,1-2H3,(H2,18,19,24)/p+1/t16-/m1/s1
InChIKeyTWXNAFIWKXYBHY-MRXNPFEDSA-O
MW345.45 g/mol
LogP1.77
Rot. Bonds6

About dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium (PubChem CID 8659697) has the molecular formula C17H21N4O2S+ and a molecular weight of 345.45 g/mol. Its IUPAC name is dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
PubChem CID8659697
Molecular FormulaC17H21N4O2S+
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Namedimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-20(2)16(13-6-4-3-5-7-13)12-18-17(24)19-14-8-10-15(11-9-14)21(22)23/h3-11,16H,12H2,1-2H3,(H2,18,19,24)/p+1/t16-/m1/s1
InChIKeyTWXNAFIWKXYBHY-MRXNPFEDSA-O
XLogP1.77
TPSA71.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
CID 8684336
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
CID 8014260
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium (CID 8659697) is dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium is C[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium?
The InChIKey is TWXNAFIWKXYBHY-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H20N4O2S/c1-20(2)16(13-6-4-3-5-7-13)12-18-17(24)19-14-8-10-15(11-9-14)21(22)23/h3-11,16H,12H2,1-2H3,(H2,18,19,24)/p+1/t16-/m1/s1.
What are the key properties of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium?
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium has a molecular weight of 345.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium is sourced from PubChem (CID 8659697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).