1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea

C14H19N5S — CID 881667

IUPAC1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
SMILESS=C(Nc1ccccc1)NC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H19N5S/c20-13(15-12-4-2-1-3-5-12)16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-5H,6-11H2,(H2,15,16,20)
InChIKeyFFQPQQSFGFXWSC-UHFFFAOYSA-N
MW289.41 g/mol
LogP0.53
Rot. Bonds2

About 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea

1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea (PubChem CID 881667) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
PubChem CID881667
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
SMILESS=C(Nc1ccccc1)NC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H19N5S/c20-13(15-12-4-2-1-3-5-12)16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-5H,6-11H2,(H2,15,16,20)
InChIKeyFFQPQQSFGFXWSC-UHFFFAOYSA-N
XLogP0.53
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The IUPAC name of 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea (CID 881667) is 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea is S=C(Nc1ccccc1)NC12CN3CN(CN(C3)C1)C2.
What is the InChIKey of 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The InChIKey is FFQPQQSFGFXWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c20-13(15-12-4-2-1-3-5-12)16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-5H,6-11H2,(H2,15,16,20).
What are the key properties of 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea has a molecular weight of 289.41 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea is sourced from PubChem (CID 881667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).