carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene

C13H19ClN2O2S2 — CID 88720103

IUPACcarbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene
SMILESC=C(Cl)COC(N)=S.CCc1ccccc1.NC(=O)S
InChIInChI=1S/C8H10.C4H6ClNOS.CH3NOS/c1-2-8-6-4-3-5-7-8;1-3(5)2-7-4(6)8;2-1(3)4/h3-7H,2H2,1H3;1-2H2,(H2,6,8);(H3,2,3,4)
InChIKeyXGRUVHLRTSRXFQ-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.24
Rot. Bonds3

About carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene

carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene (PubChem CID 88720103) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene
PubChem CID88720103
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Namecarbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene
SMILESC=C(Cl)COC(N)=S.CCc1ccccc1.NC(=O)S
InChIInChI=1S/C8H10.C4H6ClNOS.CH3NOS/c1-2-8-6-4-3-5-7-8;1-3(5)2-7-4(6)8;2-1(3)4/h3-7H,2H2,1H3;1-2H2,(H2,6,8);(H3,2,3,4)
InChIKeyXGRUVHLRTSRXFQ-UHFFFAOYSA-N
XLogP3.24
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866
zinc;ethylbenzene;dicarbamothioate
CID 173396694
ethylbenzene;guanidine;methyl acetate
CID 174603954
butane-2,3-dione;ethylbenzene
CID 174875574
chloro hypochlorite;ethylbenzene
CID 159036080
ethylcyclodecapentaene
CID 90861705
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
acetic acid;ethane;ethylbenzene;methane
CID 159768897
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
1,2-diethylbenzene;ethylbenzene;molybdenum
CID 174058694
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene?
The IUPAC name of carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene (CID 88720103) is carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene.
What is the SMILES notation for carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene?
The canonical SMILES for carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene is C=C(Cl)COC(N)=S.CCc1ccccc1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene?
The InChIKey is XGRUVHLRTSRXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C4H6ClNOS.CH3NOS/c1-2-8-6-4-3-5-7-8;1-3(5)2-7-4(6)8;2-1(3)4/h3-7H,2H2,1H3;1-2H2,(H2,6,8);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene?
carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene has a molecular weight of 334.89 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene is sourced from PubChem (CID 88720103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).