1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

C21H21ClFN5O2S2 — CID 4124127

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc2[nH]cc(C=NNC(=S)Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1
InChIInChI=1S/C21H21ClFN5O2S2/c22-18-10-15(4-6-19(18)23)26-21(31)27-25-13-14-12-24-20-7-5-16(11-17(14)20)32(29,30)28-8-2-1-3-9-28/h4-7,10-13,24H,1-3,8-9H2,(H2,26,27,31)
InChIKeyGJOOVAIKRQFOGR-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.46
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 4124127) has the molecular formula C21H21ClFN5O2S2 and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID4124127
Molecular FormulaC21H21ClFN5O2S2
Molecular Weight494.02 g/mol
Exact Mass493.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc2[nH]cc(C=NNC(=S)Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1
InChIInChI=1S/C21H21ClFN5O2S2/c22-18-10-15(4-6-19(18)23)26-21(31)27-25-13-14-12-24-20-7-5-16(11-17(14)20)32(29,30)28-8-2-1-3-9-28/h4-7,10-13,24H,1-3,8-9H2,(H2,26,27,31)
InChIKeyGJOOVAIKRQFOGR-UHFFFAOYSA-N
XLogP4.46
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.46
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-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 136680594
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (CID 4124127) is 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is O=S(=O)(c1ccc2[nH]cc(C=NNC(=S)Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is GJOOVAIKRQFOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S2/c22-18-10-15(4-6-19(18)23)26-21(31)27-25-13-14-12-24-20-7-5-16(11-17(14)20)32(29,30)28-8-2-1-3-9-28/h4-7,10-13,24H,1-3,8-9H2,(H2,26,27,31).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 494.02 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 4124127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).