3-(1-adamantyl)-1,1-dipropylthiourea

C17H30N2S — CID 2828010

IUPAC3-(1-adamantyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30N2S/c1-3-5-19(6-4-2)16(20)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H,18,20)
InChIKeyCDUSGFGZFHDOIV-UHFFFAOYSA-N
MW294.51 g/mol
LogP3.95
Rot. Bonds5

About 3-(1-adamantyl)-1,1-dipropylthiourea

3-(1-adamantyl)-1,1-dipropylthiourea (PubChem CID 2828010) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1-dipropylthiourea
PubChem CID2828010
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name3-(1-adamantyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30N2S/c1-3-5-19(6-4-2)16(20)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H,18,20)
InChIKeyCDUSGFGZFHDOIV-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 3-(1-adamantyl)-1,1-dipropylthiourea?
The IUPAC name of 3-(1-adamantyl)-1,1-dipropylthiourea (CID 2828010) is 3-(1-adamantyl)-1,1-dipropylthiourea.
What is the SMILES notation for 3-(1-adamantyl)-1,1-dipropylthiourea?
The canonical SMILES for 3-(1-adamantyl)-1,1-dipropylthiourea is CCCN(CCC)C(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1,1-dipropylthiourea?
The InChIKey is CDUSGFGZFHDOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-3-5-19(6-4-2)16(20)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H,18,20).
What are the key properties of 3-(1-adamantyl)-1,1-dipropylthiourea?
3-(1-adamantyl)-1,1-dipropylthiourea has a molecular weight of 294.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1-dipropylthiourea is sourced from PubChem (CID 2828010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).