1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea

C21H17N3O2S2 — CID 127037282

IUPAC1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea
SMILESCSc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1
InChIInChI=1S/C21H17N3O2S2/c1-27-15-7-4-13(5-8-15)22-21(26)23-14-6-9-19-17(11-14)18(20(25)24-19)12-16-3-2-10-28-16/h2-12H,1H3,(H,24,25)(H2,22,23,26)/b18-12-
InChIKeyOPQHOYIUVDTEGF-PDGQHHTCSA-N
MW407.52 g/mol
LogP5.61
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea

1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea (PubChem CID 127037282) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea
PubChem CID127037282
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea
SMILESCSc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1
InChIInChI=1S/C21H17N3O2S2/c1-27-15-7-4-13(5-8-15)22-21(26)23-14-6-9-19-17(11-14)18(20(25)24-19)12-16-3-2-10-28-16/h2-12H,1H3,(H,24,25)(H2,22,23,26)/b18-12-
InChIKeyOPQHOYIUVDTEGF-PDGQHHTCSA-N
XLogP5.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
CID 166485129
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide
CID 146607316
(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 963022
1-(3-methylsulfanylphenyl)-3-thiophen-2-ylurea
CID 108889171
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920
5-[(3,5-difluorophenyl)methylamino]-3-(1,3-thiazol-5-ylmethylidene)-1H-indol-2-one
CID 175592087
1-(4-fluorophenyl)-3-[3-[[(3E)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]urea
CID 24961269
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea (CID 127037282) is 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea is CSc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea?
The InChIKey is OPQHOYIUVDTEGF-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-27-15-7-4-13(5-8-15)22-21(26)23-14-6-9-19-17(11-14)18(20(25)24-19)12-16-3-2-10-28-16/h2-12H,1H3,(H,24,25)(H2,22,23,26)/b18-12-.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea?
1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea has a molecular weight of 407.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea is sourced from PubChem (CID 127037282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).