O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide

C16H17BrN2O2S2 — CID 10201796

IUPACO-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide
SMILESBr.NC(=S)Oc1cccc(CCc2cccc(OC(N)=S)c2)c1
InChIInChI=1S/C16H16N2O2S2.BrH/c17-15(21)19-13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)20-16(18)22;/h1-6,9-10H,7-8H2,(H2,17,21)(H2,18,22);1H
InChIKeyPEIWMADYYZCGRY-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.29
Rot. Bonds5

About O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide

O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide (PubChem CID 10201796) has the molecular formula C16H17BrN2O2S2 and a molecular weight of 413.36 g/mol. Its IUPAC name is O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide.

Molecular Properties

Compound NameO-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide
PubChem CID10201796
Molecular FormulaC16H17BrN2O2S2
Molecular Weight413.36 g/mol
Exact Mass411.99
IUPAC NameO-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide
SMILESBr.NC(=S)Oc1cccc(CCc2cccc(OC(N)=S)c2)c1
InChIInChI=1S/C16H16N2O2S2.BrH/c17-15(21)19-13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)20-16(18)22;/h1-6,9-10H,7-8H2,(H2,17,21)(H2,18,22);1H
InChIKeyPEIWMADYYZCGRY-UHFFFAOYSA-N
XLogP3.29
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 95440152

Frequently Asked Questions

What is the IUPAC name of O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide?
The IUPAC name of O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide (CID 10201796) is O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide.
What is the SMILES notation for O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide?
The canonical SMILES for O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide is Br.NC(=S)Oc1cccc(CCc2cccc(OC(N)=S)c2)c1.
What is the InChIKey of O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide?
The InChIKey is PEIWMADYYZCGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2.BrH/c17-15(21)19-13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)20-16(18)22;/h1-6,9-10H,7-8H2,(H2,17,21)(H2,18,22);1H.
What are the key properties of O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide?
O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide has a molecular weight of 413.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide is sourced from PubChem (CID 10201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).