CID 58424801

C16H17BrN2O2S — CID 58424801

IUPAC—
SMILESO=C1NC(=S)NC12CC1(CCCCC1)Oc1ccc(Br)cc12
InChIInChI=1S/C16H17BrN2O2S/c17-10-4-5-12-11(8-10)16(13(20)18-14(22)19-16)9-15(21-12)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H2,18,19,20,22)
InChIKeyDPFKBJFIEQKYRW-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.13
Rot. Bonds

About CID 58424801

CID 58424801 (PubChem CID 58424801) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol.

Molecular Properties

Compound NameCID 58424801
PubChem CID58424801
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name—
SMILESO=C1NC(=S)NC12CC1(CCCCC1)Oc1ccc(Br)cc12
InChIInChI=1S/C16H17BrN2O2S/c17-10-4-5-12-11(8-10)16(13(20)18-14(22)19-16)9-15(21-12)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H2,18,19,20,22)
InChIKeyDPFKBJFIEQKYRW-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 CID 58424801?
The IUPAC name of CID 58424801 (CID 58424801) is not available.
What is the SMILES notation for CID 58424801?
The canonical SMILES for CID 58424801 is O=C1NC(=S)NC12CC1(CCCCC1)Oc1ccc(Br)cc12.
What is the InChIKey of CID 58424801?
The InChIKey is DPFKBJFIEQKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c17-10-4-5-12-11(8-10)16(13(20)18-14(22)19-16)9-15(21-12)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H2,18,19,20,22).
What are the key properties of CID 58424801?
CID 58424801 has a molecular weight of 381.30 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424801 is sourced from PubChem (CID 58424801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).