1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C17H17ClN4O5S2 — CID 23828394

IUPAC1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H17ClN4O5S2/c18-12-1-6-16(22(23)24)15(11-12)20-17(28)19-13-2-4-14(5-3-13)29(25,26)21-7-9-27-10-8-21/h1-6,11H,7-10H2,(H2,19,20,28)
InChIKeyDUGPNWLKAQBQPP-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.08
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 23828394) has the molecular formula C17H17ClN4O5S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID23828394
Molecular FormulaC17H17ClN4O5S2
Molecular Weight456.93 g/mol
Exact Mass456.03
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H17ClN4O5S2/c18-12-1-6-16(22(23)24)15(11-12)20-17(28)19-13-2-4-14(5-3-13)29(25,26)21-7-9-27-10-8-21/h1-6,11H,7-10H2,(H2,19,20,28)
InChIKeyDUGPNWLKAQBQPP-UHFFFAOYSA-N
XLogP3.08
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
2-(4-chlorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4936946
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-[2-(3-chlorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271580
1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea
CID 5161325
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23738685

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 23828394) is 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=[N+]([O-])c1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is DUGPNWLKAQBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5S2/c18-12-1-6-16(22(23)24)15(11-12)20-17(28)19-13-2-4-14(5-3-13)29(25,26)21-7-9-27-10-8-21/h1-6,11H,7-10H2,(H2,19,20,28).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 456.93 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 23828394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).