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

C14H23FN2O2S2 — CID 174345496

IUPACcarbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
SMILESCCOC(=S)N(CC)CC.Fc1ccccc1.NC(=O)S
InChIInChI=1S/C7H15NOS.C6H5F.CH3NOS/c1-4-8(5-2)7(10)9-6-3;7-6-4-2-1-3-5-6;2-1(3)4/h4-6H2,1-3H3;1-5H;(H3,2,3,4)
InChIKeyUUHZJECAALVUDU-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.47
Rot. Bonds3

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

carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene (PubChem CID 174345496) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene.

Molecular Properties

Compound Namecarbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
PubChem CID174345496
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Namecarbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
SMILESCCOC(=S)N(CC)CC.Fc1ccccc1.NC(=O)S
InChIInChI=1S/C7H15NOS.C6H5F.CH3NOS/c1-4-8(5-2)7(10)9-6-3;7-6-4-2-1-3-5-6;2-1(3)4/h4-6H2,1-3H3;1-5H;(H3,2,3,4)
InChIKeyUUHZJECAALVUDU-UHFFFAOYSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107
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
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770
carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
CID 88834401
carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine
CID 88595563
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
CID 88619040
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
N-benzyl-4-carbamothioyl-N-ethylbenzamide
CID 28983877
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene?
The IUPAC name of carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene (CID 174345496) is carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene.
What is the SMILES notation for carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene?
The canonical SMILES for carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene is CCOC(=S)N(CC)CC.Fc1ccccc1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene?
The InChIKey is UUHZJECAALVUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.C6H5F.CH3NOS/c1-4-8(5-2)7(10)9-6-3;7-6-4-2-1-3-5-6;2-1(3)4/h4-6H2,1-3H3;1-5H;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene?
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene has a molecular weight of 334.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene is sourced from PubChem (CID 174345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).