(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine

C16H16N4S — CID 947382

IUPAC(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
SMILESNNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H16N4S/c17-20-15-13-11-8-4-5-9-12(11)21-16(13)19-14(18-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19,20)
InChIKeyFJJSQIUPILXYQS-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.52
Rot. Bonds2

About (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine

(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine (PubChem CID 947382) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine.

Molecular Properties

Compound Name(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
PubChem CID947382
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
SMILESNNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H16N4S/c17-20-15-13-11-8-4-5-9-12(11)21-16(13)19-14(18-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19,20)
InChIKeyFJJSQIUPILXYQS-UHFFFAOYSA-N
XLogP3.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The IUPAC name of (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine (CID 947382) is (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine.
What is the SMILES notation for (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The canonical SMILES for (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine is NNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The InChIKey is FJJSQIUPILXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-20-15-13-11-8-4-5-9-12(11)21-16(13)19-14(18-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19,20).
What are the key properties of (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine has a molecular weight of 296.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine is sourced from PubChem (CID 947382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).