carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate

C9H21N3O4S2 — CID 174420306

IUPACcarbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
SMILESCCOC(=S)N(CC)CC.NC(=O)O.NC(=O)S
InChIInChI=1S/C7H15NOS.CH3NO2.CH3NOS/c1-4-8(5-2)7(10)9-6-3;2*2-1(3)4/h4-6H2,1-3H3;2H2,(H,3,4);(H3,2,3,4)
InChIKeyGRXMJGPRJFHBKM-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.27
Rot. Bonds3

About carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate

carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate (PubChem CID 174420306) has the molecular formula C9H21N3O4S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate.

Molecular Properties

Compound Namecarbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
PubChem CID174420306
Molecular FormulaC9H21N3O4S2
Molecular Weight299.42 g/mol
Exact Mass299.10
IUPAC Namecarbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
SMILESCCOC(=S)N(CC)CC.NC(=O)O.NC(=O)S
InChIInChI=1S/C7H15NOS.CH3NO2.CH3NOS/c1-4-8(5-2)7(10)9-6-3;2*2-1(3)4/h4-6H2,1-3H3;2H2,(H,3,4);(H3,2,3,4)
InChIKeyGRXMJGPRJFHBKM-UHFFFAOYSA-N
XLogP1.27
TPSA118.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
CID 174538510
hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate
CID 174506909
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
CID 174602065
CID 174602065
carbamothioic S-acid;diethylcarbamothioic S-acid;iron
CID 87359557
carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
CID 174436109
carbonothioic O,S-acid;ethyl carbamate
CID 87891814
carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate
CID 88806820
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 11777393
ethyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103104222

Frequently Asked Questions

What is the IUPAC name of carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate?
The IUPAC name of carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate (CID 174420306) is carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate.
What is the SMILES notation for carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate?
The canonical SMILES for carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate is CCOC(=S)N(CC)CC.NC(=O)O.NC(=O)S.
What is the InChIKey of carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate?
The InChIKey is GRXMJGPRJFHBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.CH3NO2.CH3NOS/c1-4-8(5-2)7(10)9-6-3;2*2-1(3)4/h4-6H2,1-3H3;2H2,(H,3,4);(H3,2,3,4).
What are the key properties of carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate?
carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate has a molecular weight of 299.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate is sourced from PubChem (CID 174420306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).