1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran

C23H23NS — CID 174606924

IUPAC1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran
SMILESC1=CCSC=C1.NC1CCCc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C18H17N.C5H6S/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17;1-2-4-6-5-3-1/h1-2,4,6,8-11,17H,3,5,7,19H2;1-4H,5H2
InChIKeyVMHABBLNIJWEDF-UHFFFAOYSA-N
MW345.51 g/mol
LogP6.13
Rot. Bonds

About 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran

1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran (PubChem CID 174606924) has the molecular formula C23H23NS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran.

Molecular Properties

Compound Name1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran
PubChem CID174606924
Molecular FormulaC23H23NS
Molecular Weight345.51 g/mol
Exact Mass345.16
IUPAC Name1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran
SMILESC1=CCSC=C1.NC1CCCc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C18H17N.C5H6S/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17;1-2-4-6-5-3-1/h1-2,4,6,8-11,17H,3,5,7,19H2;1-4H,5H2
InChIKeyVMHABBLNIJWEDF-UHFFFAOYSA-N
XLogP6.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran?
The IUPAC name of 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran (CID 174606924) is 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran.
What is the SMILES notation for 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran?
The canonical SMILES for 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran is C1=CCSC=C1.NC1CCCc2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran?
The InChIKey is VMHABBLNIJWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C5H6S/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17;1-2-4-6-5-3-1/h1-2,4,6,8-11,17H,3,5,7,19H2;1-4H,5H2.
What are the key properties of 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran?
1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran has a molecular weight of 345.51 g/mol, XLogP of 6.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran is sourced from PubChem (CID 174606924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).