1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

C23H25N5O5S2 — CID 4120407

IUPAC1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H25N5O5S2/c1-3-10-28-20-9-8-18(35(30,31)27-11-13-33-14-12-27)15-19(20)21(22(28)29)25-26-23(34)24-16-4-6-17(32-2)7-5-16/h3-9,15,29H,1,10-14H2,2H3,(H,24,34)/b26-25+
InChIKeyCXRSZRNZTQQKEG-OCEACIFDSA-N
MW515.62 g/mol
LogP4.04
Rot. Bonds7

About 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (PubChem CID 4120407) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
PubChem CID4120407
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC Name1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H25N5O5S2/c1-3-10-28-20-9-8-18(35(30,31)27-11-13-33-14-12-27)15-19(20)21(22(28)29)25-26-23(34)24-16-4-6-17(32-2)7-5-16/h3-9,15,29H,1,10-14H2,2H3,(H,24,34)/b26-25+
InChIKeyCXRSZRNZTQQKEG-OCEACIFDSA-N
XLogP4.04
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.04
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-hydroxy-1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)iminothiourea
CID 4130598
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271569
N-(4-methoxyphenyl)-2-(6-morpholin-4-ylsulfonyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 19260112
1-(4-methoxyphenyl)-3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 1176488
N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide
CID 135442890
3-(4-morpholin-4-ylsulfonylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 3942094
N-(4-methoxyphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7733845
N-(4-methoxyphenyl)-2-(4-methyl-6-morpholin-4-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367204
N'-(4-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]oxamide
CID 30127277

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (CID 4120407) is 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is C=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The InChIKey is CXRSZRNZTQQKEG-OCEACIFDSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-3-10-28-20-9-8-18(35(30,31)27-11-13-33-14-12-27)15-19(20)21(22(28)29)25-26-23(34)24-16-4-6-17(32-2)7-5-16/h3-9,15,29H,1,10-14H2,2H3,(H,24,34)/b26-25+.
What are the key properties of 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea has a molecular weight of 515.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 4120407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).