1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

C21H26ClN5O2S — CID 100791959

IUPAC1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1
InChIInChI=1S/C21H26ClN5O2S/c1-13-7-14(2)12-27(11-13)19-9-18(22)24-20(25-19)26-21(30)23-10-15-3-4-16-17(8-15)29-6-5-28-16/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H2,23,24,25,26,30)/t13-,14-/m1/s1
InChIKeyDXCYKTJERLANCC-ZIAGYGMSSA-N
MW447.99 g/mol
LogP3.87
Rot. Bonds4

About 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (PubChem CID 100791959) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
PubChem CID100791959
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1
InChIInChI=1S/C21H26ClN5O2S/c1-13-7-14(2)12-27(11-13)19-9-18(22)24-20(25-19)26-21(30)23-10-15-3-4-16-17(8-15)29-6-5-28-16/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H2,23,24,25,26,30)/t13-,14-/m1/s1
InChIKeyDXCYKTJERLANCC-ZIAGYGMSSA-N
XLogP3.87
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)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

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791783
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791855
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791492
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791439
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791563
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791723
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-[(4-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781528
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791920
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779751

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The IUPAC name of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (CID 100791959) is 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The canonical SMILES for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1.
What is the InChIKey of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
The InChIKey is DXCYKTJERLANCC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-13-7-14(2)12-27(11-13)19-9-18(22)24-20(25-19)26-21(30)23-10-15-3-4-16-17(8-15)29-6-5-28-16/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H2,23,24,25,26,30)/t13-,14-/m1/s1.
What are the key properties of 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea has a molecular weight of 447.99 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is sourced from PubChem (CID 100791959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).