1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea

C22H24ClN5O5S2 — CID 4130598

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)/N=N/c1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C22H24ClN5O5S2/c1-13-10-17(19(32-3)12-16(13)23)24-22(34)26-25-20-15-11-14(4-5-18(15)27(2)21(20)29)35(30,31)28-6-8-33-9-7-28/h4-5,10-12,29H,6-9H2,1-3H3,(H,24,34)/b26-25+
InChIKeyMBSBDTFOTPZUFQ-OCEACIFDSA-N
MW538.05 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea (PubChem CID 4130598) has the molecular formula C22H24ClN5O5S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea
PubChem CID4130598
Molecular FormulaC22H24ClN5O5S2
Molecular Weight538.05 g/mol
Exact Mass537.09
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)/N=N/c1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C22H24ClN5O5S2/c1-13-10-17(19(32-3)12-16(13)23)24-22(34)26-25-20-15-11-14(4-5-18(15)27(2)21(20)29)35(30,31)28-6-8-33-9-7-28/h4-5,10-12,29H,6-9H2,1-3H3,(H,24,34)/b26-25+
InChIKeyMBSBDTFOTPZUFQ-OCEACIFDSA-N
XLogP4.36
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
2-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 26210560
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896030
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylacetamide
CID 50784526
1-methyl-3-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)diazenyl]indol-2-ol
CID 135898860
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045550
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
N-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2352943

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea (CID 4130598) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea is COc1cc(Cl)c(C)cc1NC(=S)/N=N/c1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea?
The InChIKey is MBSBDTFOTPZUFQ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H24ClN5O5S2/c1-13-10-17(19(32-3)12-16(13)23)24-22(34)26-25-20-15-11-14(4-5-18(15)27(2)21(20)29)35(30,31)28-6-8-33-9-7-28/h4-5,10-12,29H,6-9H2,1-3H3,(H,24,34)/b26-25+.
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea has a molecular weight of 538.05 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea is sourced from PubChem (CID 4130598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).