[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium

C15H18ClN4O2S2+ — CID 7945311

IUPAC[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C15H17ClN4O2S2/c1-19(2)13(14-4-3-7-24-14)9-17-15(23)18-12-8-10(20(21)22)5-6-11(12)16/h3-8,13H,9H2,1-2H3,(H2,17,18,23)/p+1/t13-/m0/s1
InChIKeyINHGLCHLPJGTIP-ZDUSSCGKSA-O
MW385.92 g/mol
LogP2.48
Rot. Bonds6

About [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 7945311) has the molecular formula C15H18ClN4O2S2+ and a molecular weight of 385.92 g/mol. Its IUPAC name is [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID7945311
Molecular FormulaC15H18ClN4O2S2+
Molecular Weight385.92 g/mol
Exact Mass385.06
IUPAC Name[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C15H17ClN4O2S2/c1-19(2)13(14-4-3-7-24-14)9-17-15(23)18-12-8-10(20(21)22)5-6-11(12)16/h3-8,13H,9H2,1-2H3,(H2,17,18,23)/p+1/t13-/m0/s1
InChIKeyINHGLCHLPJGTIP-ZDUSSCGKSA-O
XLogP2.48
TPSA71.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.48
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

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
CID 8684336
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8744342
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 7945311) is [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccs1.
What is the InChIKey of [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is INHGLCHLPJGTIP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17ClN4O2S2/c1-19(2)13(14-4-3-7-24-14)9-17-15(23)18-12-8-10(20(21)22)5-6-11(12)16/h3-8,13H,9H2,1-2H3,(H2,17,18,23)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 385.92 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 7945311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).