1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea

C16H32N3S+ — CID 7402866

IUPAC1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea
SMILESCCCNC(=S)NC1C[C@H]2CCC[C@@H](C1)[NH+]2CC(C)C
InChIInChI=1S/C16H31N3S/c1-4-8-17-16(20)18-13-9-14-6-5-7-15(10-13)19(14)11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/p+1/t13?,14-,15+
InChIKeyBEYRRGIQRBONHQ-GOOCMWNKSA-O
MW298.52 g/mol
LogP1.48
Rot. Bonds5

About 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea

1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea (PubChem CID 7402866) has the molecular formula C16H32N3S+ and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea
PubChem CID7402866
Molecular FormulaC16H32N3S+
Molecular Weight298.52 g/mol
Exact Mass298.23
IUPAC Name1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea
SMILESCCCNC(=S)NC1C[C@H]2CCC[C@@H](C1)[NH+]2CC(C)C
InChIInChI=1S/C16H31N3S/c1-4-8-17-16(20)18-13-9-14-6-5-7-15(10-13)19(14)11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/p+1/t13?,14-,15+
InChIKeyBEYRRGIQRBONHQ-GOOCMWNKSA-O
XLogP1.48
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea?
The IUPAC name of 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea (CID 7402866) is 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea.
What is the SMILES notation for 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea?
The canonical SMILES for 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea is CCCNC(=S)NC1C[C@H]2CCC[C@@H](C1)[NH+]2CC(C)C.
What is the InChIKey of 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea?
The InChIKey is BEYRRGIQRBONHQ-GOOCMWNKSA-O. The full InChI is InChI=1S/C16H31N3S/c1-4-8-17-16(20)18-13-9-14-6-5-7-15(10-13)19(14)11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/p+1/t13?,14-,15+.
What are the key properties of 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea?
1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea has a molecular weight of 298.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea is sourced from PubChem (CID 7402866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).