[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

C18H22ClN4O3S+ — CID 8678995

IUPAC[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[NH+](C)C)c1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)17(12-5-4-6-14(9-12)26-3)11-20-18(27)21-16-10-13(23(24)25)7-8-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/p+1/t17-/m0/s1
InChIKeyMSNCAUPMUMEGCE-KRWDZBQOSA-O
MW409.92 g/mol
LogP2.43
Rot. Bonds7

About [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8678995) has the molecular formula C18H22ClN4O3S+ and a molecular weight of 409.92 g/mol. Its IUPAC name is [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8678995
Molecular FormulaC18H22ClN4O3S+
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC Name[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[NH+](C)C)c1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)17(12-5-4-6-14(9-12)26-3)11-20-18(27)21-16-10-13(23(24)25)7-8-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/p+1/t17-/m0/s1
InChIKeyMSNCAUPMUMEGCE-KRWDZBQOSA-O
XLogP2.43
TPSA80.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.43
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
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795950
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxyphenyl)oxamide
CID 108513447
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9195002
(2R)-N-(2-chloro-5-nitrophenyl)-2-(3-methoxyanilino)propanamide
CID 7830357
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
CID 9284049
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (CID 8678995) is [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is COc1cccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[NH+](C)C)c1.
What is the InChIKey of [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is MSNCAUPMUMEGCE-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H21ClN4O3S/c1-22(2)17(12-5-4-6-14(9-12)26-3)11-20-18(27)21-16-10-13(23(24)25)7-8-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 409.92 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8678995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).