(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea

C25H28N6O2S — CID 17090510

IUPAC(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCc3ccccc3C2)c(OC)c1
InChIInChI=1S/C25H28N6O2S/c1-16-13-17(2)27-23(26-16)29-24(31-12-11-18-7-5-6-8-19(18)15-31)30-25(34)28-21-10-9-20(32-3)14-22(21)33-4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,26,27,28,29,30,34)
InChIKeyCDNPFOPPUICTLE-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.33
Rot. Bonds4

About (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea

(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 17090510) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID17090510
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCc3ccccc3C2)c(OC)c1
InChIInChI=1S/C25H28N6O2S/c1-16-13-17(2)27-23(26-16)29-24(31-12-11-18-7-5-6-8-19(18)15-31)30-25(34)28-21-10-9-20(32-3)14-22(21)33-4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,26,27,28,29,30,34)
InChIKeyCDNPFOPPUICTLE-UHFFFAOYSA-N
XLogP4.33
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090526
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
CID 17090676
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17090541
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,4-dimethoxyanilino)-3-pyridinyl]methanone
CID 109158459
(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 45027433
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 20907631

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea (CID 17090510) is (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCc3ccccc3C2)c(OC)c1.
What is the InChIKey of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is CDNPFOPPUICTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-13-17(2)27-23(26-16)29-24(31-12-11-18-7-5-6-8-19(18)15-31)30-25(34)28-21-10-9-20(32-3)14-22(21)33-4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,26,27,28,29,30,34).
What are the key properties of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 476.61 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17090510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).