(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea

C22H21ClN6S — CID 45027433

IUPAC(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(Cl)cc2)N2CCc3ccccc32)n1
InChIInChI=1S/C22H21ClN6S/c1-14-13-15(2)25-20(24-14)27-21(29-12-11-16-5-3-4-6-19(16)29)28-22(30)26-18-9-7-17(23)8-10-18/h3-10,13H,11-12H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyFYKUDGQHHWQUCY-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.97
Rot. Bonds2

About (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea

(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (PubChem CID 45027433) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
PubChem CID45027433
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC Name(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(Cl)cc2)N2CCc3ccccc32)n1
InChIInChI=1S/C22H21ClN6S/c1-14-13-15(2)25-20(24-14)27-21(29-12-11-16-5-3-4-6-19(16)29)28-22(30)26-18-9-7-17(23)8-10-18/h3-10,13H,11-12H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyFYKUDGQHHWQUCY-UHFFFAOYSA-N
XLogP4.97
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17090354
(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090526
(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17091140
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090723
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17090336
N-(4-chlorophenyl)-5-(2,3-dihydroindole-1-carbonyl)pyridine-3-carboxamide
CID 109108143
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
CID 21383370
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-amine
CID 112927774
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The IUPAC name of (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (CID 45027433) is (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.
What is the SMILES notation for (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(Cl)cc2)N2CCc3ccccc32)n1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The InChIKey is FYKUDGQHHWQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-14-13-15(2)25-20(24-14)27-21(29-12-11-16-5-3-4-6-19(16)29)28-22(30)26-18-9-7-17(23)8-10-18/h3-10,13H,11-12H2,1-2H3,(H2,24,25,26,27,28,30).
What are the key properties of (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea has a molecular weight of 436.97 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is sourced from PubChem (CID 45027433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).