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

C20H24N6S — CID 17090526

IUPAC(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCc3ccccc3C2)n1
InChIInChI=1S/C20H24N6S/c1-13-11-14(2)22-18(21-13)24-19(25-20(27)23-17-7-8-17)26-10-9-15-5-3-4-6-16(15)12-26/h3-6,11,17H,7-10,12H2,1-2H3,(H2,21,22,23,24,25,27)
InChIKeyGVHHKXCBXCVQOX-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.96
Rot. Bonds2

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

(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (PubChem CID 17090526) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
PubChem CID17090526
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCc3ccccc3C2)n1
InChIInChI=1S/C20H24N6S/c1-13-11-14(2)22-18(21-13)24-19(25-20(27)23-17-7-8-17)26-10-9-15-5-3-4-6-16(15)12-26/h3-6,11,17H,7-10,12H2,1-2H3,(H2,21,22,23,24,25,27)
InChIKeyGVHHKXCBXCVQOX-UHFFFAOYSA-N
XLogP2.96
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.96
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-cyclopropylthiourea
CID 17090902
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
CID 17090510
(1Z)-1-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17090541
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100790557
(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 45027433
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 11702851
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
CID 17090337
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The IUPAC name of (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (CID 17090526) is (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The canonical SMILES for (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCc3ccccc3C2)n1.
What is the InChIKey of (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
The InChIKey is GVHHKXCBXCVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-13-11-14(2)22-18(21-13)24-19(25-20(27)23-17-7-8-17)26-10-9-15-5-3-4-6-16(15)12-26/h3-6,11,17H,7-10,12H2,1-2H3,(H2,21,22,23,24,25,27).
What are the key properties of (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?
(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea has a molecular weight of 380.52 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is sourced from PubChem (CID 17090526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).