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

C24H33N7OS — CID 17090541

IUPAC(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H33N7OS/c1-18-16-19(2)27-22(26-18)28-23(31-11-8-20-6-3-4-7-21(20)17-31)29-24(33)25-9-5-10-30-12-14-32-15-13-30/h3-4,6-7,16H,5,8-15,17H2,1-2H3,(H2,25,26,27,28,29,33)
InChIKeyNRLSSPNJWXYJDR-UHFFFAOYSA-N
MW467.64 g/mol
LogP2.52
Rot. Bonds5

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

(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 17090541) has the molecular formula C24H33N7OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID17090541
Molecular FormulaC24H33N7OS
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC Name(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H33N7OS/c1-18-16-19(2)27-22(26-18)28-23(31-11-8-20-6-3-4-7-21(20)17-31)29-24(33)25-9-5-10-30-12-14-32-15-13-30/h3-4,6-7,16H,5,8-15,17H2,1-2H3,(H2,25,26,27,28,29,33)
InChIKeyNRLSSPNJWXYJDR-UHFFFAOYSA-N
XLogP2.52
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea with MolForge

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Related Compounds

(1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
CID 21383449
(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090526
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946866
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
CID 17090510
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089575
N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947333
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960

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-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea (CID 17090541) is (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCc3ccccc3C2)n1.
What is the InChIKey of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is NRLSSPNJWXYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7OS/c1-18-16-19(2)27-22(26-18)28-23(31-11-8-20-6-3-4-7-21(20)17-31)29-24(33)25-9-5-10-30-12-14-32-15-13-30/h3-4,6-7,16H,5,8-15,17H2,1-2H3,(H2,25,26,27,28,29,33).
What are the key properties of (1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 467.64 g/mol, XLogP of 2.52, 5 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-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 17090541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).