1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea

C16H26N4S — CID 133219875

IUPAC1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NC(C)C)cn2)C1
InChIInChI=1S/C16H26N4S/c1-11(2)18-16(21)19-14-5-6-15(17-8-14)20-9-12(3)7-13(4)10-20/h5-6,8,11-13H,7,9-10H2,1-4H3,(H2,18,19,21)
InChIKeyAEFDCYSEBQRYDI-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.26
Rot. Bonds3

About 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea

1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea (PubChem CID 133219875) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea
PubChem CID133219875
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NC(C)C)cn2)C1
InChIInChI=1S/C16H26N4S/c1-11(2)18-16(21)19-14-5-6-15(17-8-14)20-9-12(3)7-13(4)10-20/h5-6,8,11-13H,7,9-10H2,1-4H3,(H2,18,19,21)
InChIKeyAEFDCYSEBQRYDI-UHFFFAOYSA-N
XLogP3.26
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea
CID 125045221
1-[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-propan-2-ylthiourea
CID 125047318
1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
CID 133149846
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775474
4-[[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 82034786
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
CID 133149931
N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]cyclobutanecarboxamide
CID 113015663
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 61257054
1-(6-morpholin-4-yl-3-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149882
2-amino-N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]acetamide
CID 82034957

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea (CID 133219875) is 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea is CC1CC(C)CN(c2ccc(NC(=S)NC(C)C)cn2)C1.
What is the InChIKey of 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea?
The InChIKey is AEFDCYSEBQRYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-11(2)18-16(21)19-14-5-6-15(17-8-14)20-9-12(3)7-13(4)10-20/h5-6,8,11-13H,7,9-10H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea?
1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea has a molecular weight of 306.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 133219875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).