1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea

C24H31N5O2S2 — CID 135886671

IUPAC1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
SMILESCCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccccc3CC)c2c1
InChIInChI=1S/C24H31N5O2S2/c1-4-13-29(14-5-2)33(30,31)20-11-12-23-21(15-20)19(16-25-23)17-26-28-24(32)27-22-10-8-7-9-18(22)6-3/h7-12,15-17,25H,4-6,13-14H2,1-3H3,(H2,27,28,32)/b26-17+
InChIKeyGLPTXGWPBLZPNH-YZSQISJMSA-N
MW485.68 g/mol
LogP4.86
Rot. Bonds10

About 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea

1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea (PubChem CID 135886671) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
PubChem CID135886671
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Name1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
SMILESCCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccccc3CC)c2c1
InChIInChI=1S/C24H31N5O2S2/c1-4-13-29(14-5-2)33(30,31)20-11-12-23-21(15-20)19(16-25-23)17-26-28-24(32)27-22-10-8-7-9-18(22)6-3/h7-12,15-17,25H,4-6,13-14H2,1-3H3,(H2,27,28,32)/b26-17+
InChIKeyGLPTXGWPBLZPNH-YZSQISJMSA-N
XLogP4.86
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 136680594
1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135886662
1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 46251354
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 4124127
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
1-(2-ethylphenyl)-3-[(Z)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003463

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea?
The IUPAC name of 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea (CID 135886671) is 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea is CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccccc3CC)c2c1.
What is the InChIKey of 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea?
The InChIKey is GLPTXGWPBLZPNH-YZSQISJMSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-4-13-29(14-5-2)33(30,31)20-11-12-23-21(15-20)19(16-25-23)17-26-28-24(32)27-22-10-8-7-9-18(22)6-3/h7-12,15-17,25H,4-6,13-14H2,1-3H3,(H2,27,28,32)/b26-17+.
What are the key properties of 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea?
1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea has a molecular weight of 485.68 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea is sourced from PubChem (CID 135886671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).