N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide

C6H11BrNO2PS2 — CID 88688846

IUPACN-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide
SMILESC=C(Br)CSP(=O)(NC=S)OCC
InChIInChI=1S/C6H11BrNO2PS2/c1-3-10-11(9,8-5-12)13-4-6(2)7/h5H,2-4H2,1H3,(H,8,9,12)
InChIKeyPMSCSVQLVLBBBI-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.32
Rot. Bonds7

About N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide

N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide (PubChem CID 88688846) has the molecular formula C6H11BrNO2PS2 and a molecular weight of 304.17 g/mol. Its IUPAC name is N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide.

Molecular Properties

Compound NameN-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide
PubChem CID88688846
Molecular FormulaC6H11BrNO2PS2
Molecular Weight304.17 g/mol
Exact Mass302.92
IUPAC NameN-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide
SMILESC=C(Br)CSP(=O)(NC=S)OCC
InChIInChI=1S/C6H11BrNO2PS2/c1-3-10-11(9,8-5-12)13-4-6(2)7/h5H,2-4H2,1H3,(H,8,9,12)
InChIKeyPMSCSVQLVLBBBI-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphorylprop-2-enal
CID 10888762
N-[2,2-dimethylpropylsulfanyl(ethoxy)phosphinothioyl]methanethioamide
CID 88653750
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
1-diethoxyphosphorylsulfanylbut-3-en-2-one
CID 24978000
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
N-[ethoxy(2-methylbutylsulfanyl)phosphinothioyl]methanethioamide
CID 88689286
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
2-diethoxyphosphorylpent-1-ene
CID 11844671
ethoxy-[1-[ethoxy(hydroxy)phosphoryl]ethenyl]phosphinic acid
CID 101374265
N-[ethoxy(2-methylpropylsulfanyl)phosphinothioyl]formamide
CID 88653940
methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
CID 88836644
1-chloro-1-diethoxyphosphorylethene
CID 11481045

Frequently Asked Questions

What is the IUPAC name of N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide?
The IUPAC name of N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide (CID 88688846) is N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide.
What is the SMILES notation for N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide?
The canonical SMILES for N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide is C=C(Br)CSP(=O)(NC=S)OCC.
What is the InChIKey of N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide?
The InChIKey is PMSCSVQLVLBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrNO2PS2/c1-3-10-11(9,8-5-12)13-4-6(2)7/h5H,2-4H2,1H3,(H,8,9,12).
What are the key properties of N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide?
N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide has a molecular weight of 304.17 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromoprop-2-enylsulfanyl(ethoxy)phosphoryl]methanethioamide is sourced from PubChem (CID 88688846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).