1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea

C19H22ClN4O3S+ — CID 8564132

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C19H21ClN4O3S/c20-16-7-6-15(24(25)26)12-17(16)21-19(28)22-18(14-4-2-1-3-5-14)13-23-8-10-27-11-9-23/h1-7,12,18H,8-11,13H2,(H2,21,22,28)/p+1/t18-/m1/s1
InChIKeyXAZSOVSZXUQMCZ-GOSISDBHSA-O
MW421.93 g/mol
LogP2.19
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea (PubChem CID 8564132) has the molecular formula C19H22ClN4O3S+ and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
PubChem CID8564132
Molecular FormulaC19H22ClN4O3S+
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C19H21ClN4O3S/c20-16-7-6-15(24(25)26)12-17(16)21-19(28)22-18(14-4-2-1-3-5-14)13-23-8-10-27-11-9-23/h1-7,12,18H,8-11,13H2,(H2,21,22,28)/p+1/t18-/m1/s1
InChIKeyXAZSOVSZXUQMCZ-GOSISDBHSA-O
XLogP2.19
TPSA80.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.19
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

1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2082920
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943742
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563529
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563448
1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564139
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
2-(2-chlorophenoxy)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9148972
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea (CID 8564132) is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea is O=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The InChIKey is XAZSOVSZXUQMCZ-GOSISDBHSA-O. The full InChI is InChI=1S/C19H21ClN4O3S/c20-16-7-6-15(24(25)26)12-17(16)21-19(28)22-18(14-4-2-1-3-5-14)13-23-8-10-27-11-9-23/h1-7,12,18H,8-11,13H2,(H2,21,22,28)/p+1/t18-/m1/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea has a molecular weight of 421.93 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea is sourced from PubChem (CID 8564132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).