1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea

C24H31N5O2S2 — CID 46251354

IUPAC1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N\NC(=S)Nc1cccc(C)c1)cn2C
InChIInChI=1S/C24H31N5O2S2/c1-5-12-29(13-6-2)33(30,31)21-10-11-23-22(15-21)19(17-28(23)4)16-25-27-24(32)26-20-9-7-8-18(3)14-20/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,26,27,32)/b25-16-
InChIKeyBVQKSAFISSRGNX-XYGWBWBKSA-N
MW485.68 g/mol
LogP4.62
Rot. Bonds9

About 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea

1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 46251354) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID46251354
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Name1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N\NC(=S)Nc1cccc(C)c1)cn2C
InChIInChI=1S/C24H31N5O2S2/c1-5-12-29(13-6-2)33(30,31)21-10-11-23-22(15-21)19(17-28(23)4)16-25-27-24(32)26-20-9-7-8-18(3)14-20/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,26,27,32)/b25-16-
InChIKeyBVQKSAFISSRGNX-XYGWBWBKSA-N
XLogP4.62
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 12005307
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
3-(dipropylsulfamoyl)-N-(3-methylphenyl)benzamide
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1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
CID 135886671
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 6056624
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea (CID 46251354) is 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea is CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N\NC(=S)Nc1cccc(C)c1)cn2C.
What is the InChIKey of 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is BVQKSAFISSRGNX-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-5-12-29(13-6-2)33(30,31)21-10-11-23-22(15-21)19(17-28(23)4)16-25-27-24(32)26-20-9-7-8-18(3)14-20/h7-11,14-17H,5-6,12-13H2,1-4H3,(H2,26,27,32)/b25-16-.
What are the key properties of 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 485.68 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 46251354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).