1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide

C14H16N4S — CID 114654488

IUPAC1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncnc2c1CCCCC2
InChIInChI=1S/C14H16N4S/c15-13(19)12-7-4-8-18(12)14-10-5-2-1-3-6-11(10)16-9-17-14/h4,7-9H,1-3,5-6H2,(H2,15,19)
InChIKeyNGDJSCYXLZBNLZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.17
Rot. Bonds2

About 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide

1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide (PubChem CID 114654488) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide
PubChem CID114654488
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncnc2c1CCCCC2
InChIInChI=1S/C14H16N4S/c15-13(19)12-7-4-8-18(12)14-10-5-2-1-3-6-11(10)16-9-17-14/h4,7-9H,1-3,5-6H2,(H2,15,19)
InChIKeyNGDJSCYXLZBNLZ-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide (CID 114654488) is 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide is NC(=S)c1cccn1-c1ncnc2c1CCCCC2.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide?
The InChIKey is NGDJSCYXLZBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c15-13(19)12-7-4-8-18(12)14-10-5-2-1-3-6-11(10)16-9-17-14/h4,7-9H,1-3,5-6H2,(H2,15,19).
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide?
1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).