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

C15H19N4O2S2+ — CID 8684336

IUPACdimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C15H18N4O2S2/c1-18(2)13(14-4-3-9-23-14)10-16-15(22)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,22)/p+1/t13-/m0/s1
InChIKeyIHCLFJPHXIXMJY-ZDUSSCGKSA-O
MW351.48 g/mol
LogP1.83
Rot. Bonds6

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

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium (PubChem CID 8684336) has the molecular formula C15H19N4O2S2+ and a molecular weight of 351.48 g/mol. Its IUPAC name is dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
PubChem CID8684336
Molecular FormulaC15H19N4O2S2+
Molecular Weight351.48 g/mol
Exact Mass351.09
IUPAC Namedimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C15H18N4O2S2/c1-18(2)13(14-4-3-9-23-14)10-16-15(22)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,22)/p+1/t13-/m0/s1
InChIKeyIHCLFJPHXIXMJY-ZDUSSCGKSA-O
XLogP1.83
TPSA71.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945311
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380
[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8684306
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
[(1S)-2-(cyclohexylcarbamothioylamino)-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945287
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8681187

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium?
The IUPAC name of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium (CID 8684336) is dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium?
The canonical SMILES for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium is C[NH+](C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium?
The InChIKey is IHCLFJPHXIXMJY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H18N4O2S2/c1-18(2)13(14-4-3-9-23-14)10-16-15(22)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,22)/p+1/t13-/m0/s1.
What are the key properties of dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium?
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium has a molecular weight of 351.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 8684336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).