1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea

C17H19N5S — CID 100790557

IUPAC1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2Cc3ccccc3C2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C17H19N5S/c1-11-8-15(22-9-12-4-2-3-5-13(12)10-22)20-16(18-11)21-17(23)19-14-6-7-14/h2-5,8,14H,6-7,9-10H2,1H3,(H2,18,19,20,21,23)
InChIKeyRWVPCMYZZGISIM-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.75
Rot. Bonds3

About 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea

1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100790557) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
PubChem CID100790557
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(N2Cc3ccccc3C2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C17H19N5S/c1-11-8-15(22-9-12-4-2-3-5-13(12)10-22)20-16(18-11)21-17(23)19-14-6-7-14/h2-5,8,14H,6-7,9-10H2,1H3,(H2,18,19,20,21,23)
InChIKeyRWVPCMYZZGISIM-UHFFFAOYSA-N
XLogP2.75
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.75
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-cycloheptylthiourea
CID 100791301
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790728
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
4-(1,3-dihydroisoindol-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80822586
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea (CID 100790557) is 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea is Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is RWVPCMYZZGISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-11-8-15(22-9-12-4-2-3-5-13(12)10-22)20-16(18-11)21-17(23)19-14-6-7-14/h2-5,8,14H,6-7,9-10H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea?
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 325.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).