1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea

C16H26ClN5S — CID 100776678

IUPAC1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C16H26ClN5S/c1-10-6-11(2)9-22(8-10)13-7-12(17)18-14(19-13)20-15(23)21-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20,21,23)/t10-,11-/m0/s1
InChIKeyAUGZRGOYQREUMK-QWRGUYRKSA-N
MW355.94 g/mol
LogP3.70
Rot. Bonds2

About 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100776678) has the molecular formula C16H26ClN5S and a molecular weight of 355.94 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID100776678
Molecular FormulaC16H26ClN5S
Molecular Weight355.94 g/mol
Exact Mass355.16
IUPAC Name1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C16H26ClN5S/c1-10-6-11(2)9-22(8-10)13-7-12(17)18-14(19-13)20-15(23)21-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20,21,23)/t10-,11-/m0/s1
InChIKeyAUGZRGOYQREUMK-QWRGUYRKSA-N
XLogP3.70
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.70
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-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254323
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100776350
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
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
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775474
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 133178846
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 100780196

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100776678) is 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC(C)(C)C)n2)C1.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is AUGZRGOYQREUMK-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H26ClN5S/c1-10-6-11(2)9-22(8-10)13-7-12(17)18-14(19-13)20-15(23)21-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20,21,23)/t10-,11-/m0/s1.
What are the key properties of 1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 355.94 g/mol, XLogP of 3.70, 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-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100776678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).