CID 146318136

C19H26N5O4S- — CID 146318136

IUPAC—
SMILESCOc1cc(C(C)C)c(NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)c(C(C)C)n1
InChIInChI=1S/C19H26N5O4S/c1-11(2)13-9-15(27-5)21-16(12(3)4)17(13)22-19(25)23-29(26)14-10-20-24-7-6-8-28-18(14)24/h9-12H,6-8H2,1-5H3,(H,22,25)/q-1
InChIKeyYLWURCAMOGVYLA-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.05
Rot. Bonds5

About CID 146318136

CID 146318136 (PubChem CID 146318136) has the molecular formula C19H26N5O4S- and a molecular weight of 420.52 g/mol.

Molecular Properties

Compound NameCID 146318136
PubChem CID146318136
Molecular FormulaC19H26N5O4S-
Molecular Weight420.52 g/mol
Exact Mass420.17
IUPAC Name—
SMILESCOc1cc(C(C)C)c(NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)c(C(C)C)n1
InChIInChI=1S/C19H26N5O4S/c1-11(2)13-9-15(27-5)21-16(12(3)4)17(13)22-19(25)23-29(26)14-10-20-24-7-6-8-28-18(14)24/h9-12H,6-8H2,1-5H3,(H,22,25)/q-1
InChIKeyYLWURCAMOGVYLA-UHFFFAOYSA-N
XLogP4.05
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146318136?
The IUPAC name of CID 146318136 (CID 146318136) is not available.
What is the SMILES notation for CID 146318136?
The canonical SMILES for CID 146318136 is COc1cc(C(C)C)c(NC(=O)/N=[S-](=O)/c2cnn3c2OCCC3)c(C(C)C)n1.
What is the InChIKey of CID 146318136?
The InChIKey is YLWURCAMOGVYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O4S/c1-11(2)13-9-15(27-5)21-16(12(3)4)17(13)22-19(25)23-29(26)14-10-20-24-7-6-8-28-18(14)24/h9-12H,6-8H2,1-5H3,(H,22,25)/q-1.
What are the key properties of CID 146318136?
CID 146318136 has a molecular weight of 420.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146318136 is sourced from PubChem (CID 146318136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).