1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea

C19H25N5S — CID 100776580

IUPAC1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCc3ccccc3C2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C19H25N5S/c1-13-11-16(21-17(20-13)22-18(25)23-19(2,3)4)24-10-9-14-7-5-6-8-15(14)12-24/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22,23,25)
InChIKeyOVHHNSBKSKHDEQ-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.43
Rot. Bonds2

About 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea

1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100776580) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
PubChem CID100776580
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2CCc3ccccc3C2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C19H25N5S/c1-13-11-16(21-17(20-13)22-18(25)23-19(2,3)4)24-10-9-14-7-5-6-8-15(14)12-24/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22,23,25)
InChIKeyOVHHNSBKSKHDEQ-UHFFFAOYSA-N
XLogP3.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
CID 100776515
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80767534
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779208
1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100776557
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100790557
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112920337
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
CID 112920323
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea (CID 100776580) is 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea is Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is OVHHNSBKSKHDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-13-11-16(21-17(20-13)22-18(25)23-19(2,3)4)24-10-9-14-7-5-6-8-15(14)12-24/h5-8,11H,9-10,12H2,1-4H3,(H2,20,21,22,23,25).
What are the key properties of 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 355.51 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100776580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).