1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

C22H25N5O2S2 — CID 136680594

IUPAC1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C22H25N5O2S2/c1-16-7-3-4-8-20(16)25-22(30)26-24-15-17-14-23-21-10-9-18(13-19(17)21)31(28,29)27-11-5-2-6-12-27/h3-4,7-10,13-15,23H,2,5-6,11-12H2,1H3,(H2,25,26,30)/b24-15-
InChIKeyYHJDAQREFKAHPQ-IWIPYMOSSA-N
MW455.61 g/mol
LogP3.97
Rot. Bonds5

About 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 136680594) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID136680594
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C22H25N5O2S2/c1-16-7-3-4-8-20(16)25-22(30)26-24-15-17-14-23-21-10-9-18(13-19(17)21)31(28,29)27-11-5-2-6-12-27/h3-4,7-10,13-15,23H,2,5-6,11-12H2,1H3,(H2,25,26,30)/b24-15-
InChIKeyYHJDAQREFKAHPQ-IWIPYMOSSA-N
XLogP3.97
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.97
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-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135886662
1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 4124127
1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
CID 135886671
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
N-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 136755725
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (CID 136680594) is 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is Cc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is YHJDAQREFKAHPQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-16-7-3-4-8-20(16)25-22(30)26-24-15-17-14-23-21-10-9-18(13-19(17)21)31(28,29)27-11-5-2-6-12-27/h3-4,7-10,13-15,23H,2,5-6,11-12H2,1H3,(H2,25,26,30)/b24-15-.
What are the key properties of 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 455.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 136680594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).