O-cyano carbamothioate;ethane;O-ethyl carbamothioate

C7H15N3O2S2 — CID 87115066

IUPACO-cyano carbamothioate;ethane;O-ethyl carbamothioate
SMILESCC.CCOC(N)=S.N#COC(N)=S
InChIInChI=1S/C3H7NOS.C2H2N2OS.C2H6/c1-2-5-3(4)6;3-1-5-2(4)6;1-2/h2H2,1H3,(H2,4,6);(H2,4,6);1-2H3
InChIKeyMYULGXMANZJUQZ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.02
Rot. Bonds1

About O-cyano carbamothioate;ethane;O-ethyl carbamothioate

O-cyano carbamothioate;ethane;O-ethyl carbamothioate (PubChem CID 87115066) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is O-cyano carbamothioate;ethane;O-ethyl carbamothioate.

Molecular Properties

Compound NameO-cyano carbamothioate;ethane;O-ethyl carbamothioate
PubChem CID87115066
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC NameO-cyano carbamothioate;ethane;O-ethyl carbamothioate
SMILESCC.CCOC(N)=S.N#COC(N)=S
InChIInChI=1S/C3H7NOS.C2H2N2OS.C2H6/c1-2-5-3(4)6;3-1-5-2(4)6;1-2/h2H2,1H3,(H2,4,6);(H2,4,6);1-2H3
InChIKeyMYULGXMANZJUQZ-UHFFFAOYSA-N
XLogP1.02
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-ethoxyprop-2-enethioamide
CID 88918935
2-[ethoxy(iodo)methylidene]propanedinitrile
CID 143500919
2-ethoxybut-2-enenitrile
CID 133053724
CID 162340121
CID 162340121
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
CID 21396812
ethyl 1-cyano-N-ethylmethanimidate
CID 172782517
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
O-(carbamothioyloxymethyl) carbamothioate
CID 88710252
O-ethyl ethylselanylmethanethioate
CID 86110512
ethoxymethanedithioic acid
CID 8823
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031

Frequently Asked Questions

What is the IUPAC name of O-cyano carbamothioate;ethane;O-ethyl carbamothioate?
The IUPAC name of O-cyano carbamothioate;ethane;O-ethyl carbamothioate (CID 87115066) is O-cyano carbamothioate;ethane;O-ethyl carbamothioate.
What is the SMILES notation for O-cyano carbamothioate;ethane;O-ethyl carbamothioate?
The canonical SMILES for O-cyano carbamothioate;ethane;O-ethyl carbamothioate is CC.CCOC(N)=S.N#COC(N)=S.
What is the InChIKey of O-cyano carbamothioate;ethane;O-ethyl carbamothioate?
The InChIKey is MYULGXMANZJUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS.C2H2N2OS.C2H6/c1-2-5-3(4)6;3-1-5-2(4)6;1-2/h2H2,1H3,(H2,4,6);(H2,4,6);1-2H3.
What are the key properties of O-cyano carbamothioate;ethane;O-ethyl carbamothioate?
O-cyano carbamothioate;ethane;O-ethyl carbamothioate has a molecular weight of 237.35 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyano carbamothioate;ethane;O-ethyl carbamothioate is sourced from PubChem (CID 87115066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).