(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide

C22H24N4OS — CID 126520179

IUPAC(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C(C(=S)Nc1ccccc1)=C2NCc1ccnc(N)c1
InChIInChI=1S/C22H24N4OS/c1-22(2)15-11-16(22)20(27)18(21(28)26-14-6-4-3-5-7-14)19(15)25-12-13-8-9-24-17(23)10-13/h3-10,15-16,25H,11-12H2,1-2H3,(H2,23,24)(H,26,28)/t15-,16+/m1/s1
InChIKeyWYFIQKNVUVTICI-CVEARBPZSA-N
MW392.53 g/mol
LogP3.69
Rot. Bonds5

About (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide

(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide (PubChem CID 126520179) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide.

Molecular Properties

Compound Name(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide
PubChem CID126520179
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C(C(=S)Nc1ccccc1)=C2NCc1ccnc(N)c1
InChIInChI=1S/C22H24N4OS/c1-22(2)15-11-16(22)20(27)18(21(28)26-14-6-4-3-5-7-14)19(15)25-12-13-8-9-24-17(23)10-13/h3-10,15-16,25H,11-12H2,1-2H3,(H2,23,24)(H,26,28)/t15-,16+/m1/s1
InChIKeyWYFIQKNVUVTICI-CVEARBPZSA-N
XLogP3.69
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide?
The IUPAC name of (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide (CID 126520179) is (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide.
What is the SMILES notation for (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide?
The canonical SMILES for (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide is CC1(C)[C@@H]2C[C@H]1C(=O)C(C(=S)Nc1ccccc1)=C2NCc1ccnc(N)c1.
What is the InChIKey of (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide?
The InChIKey is WYFIQKNVUVTICI-CVEARBPZSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-22(2)15-11-16(22)20(27)18(21(28)26-14-6-4-3-5-7-14)19(15)25-12-13-8-9-24-17(23)10-13/h3-10,15-16,25H,11-12H2,1-2H3,(H2,23,24)(H,26,28)/t15-,16+/m1/s1.
What are the key properties of (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide?
(1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide has a molecular weight of 392.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(2-amino-4-pyridinyl)methylamino]-6,6-dimethyl-4-oxo-N-phenylbicyclo[3.1.1]hept-2-ene-3-carbothioamide is sourced from PubChem (CID 126520179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).