1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea

C14H27N3S — CID 800545

IUPAC1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-11-7-6-8-12(2)17(11)16-14(18)15-13-9-4-3-5-10-13/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12+
InChIKeyWWSKCEVVJZTNLB-TXEJJXNPSA-N
MW269.46 g/mol
LogP2.96
Rot. Bonds2

About 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea

1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea (PubChem CID 800545) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea
PubChem CID800545
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-11-7-6-8-12(2)17(11)16-14(18)15-13-9-4-3-5-10-13/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12+
InChIKeyWWSKCEVVJZTNLB-TXEJJXNPSA-N
XLogP2.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea (CID 800545) is 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea is C[C@@H]1CCC[C@H](C)N1NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The InChIKey is WWSKCEVVJZTNLB-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H27N3S/c1-11-7-6-8-12(2)17(11)16-14(18)15-13-9-4-3-5-10-13/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12+.
What are the key properties of 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea has a molecular weight of 269.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea is sourced from PubChem (CID 800545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).