carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate

C14H22N2O2S2 — CID 87217937

IUPACcarbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCCc1ccccc1.NC(=O)S
InChIInChI=1S/C13H19NOS.CH3NOS/c1-3-14(4-2)13(16)15-11-10-12-8-6-5-7-9-12;2-1(3)4/h5-9H,3-4,10-11H2,1-2H3;(H3,2,3,4)
InChIKeyRFUDUKWTOCQEMR-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.87
Rot. Bonds5

About carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate

carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate (PubChem CID 87217937) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
PubChem CID87217937
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Namecarbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCCc1ccccc1.NC(=O)S
InChIInChI=1S/C13H19NOS.CH3NOS/c1-3-14(4-2)13(16)15-11-10-12-8-6-5-7-9-12;2-1(3)4/h5-9H,3-4,10-11H2,1-2H3;(H3,2,3,4)
InChIKeyRFUDUKWTOCQEMR-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.87
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

carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
2-phenylethyl N,N-dipropylcarbamate
CID 11096967
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
CID 154941220
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770
2-phenylethyl acetate
CID 7654
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637
acetic acid;2-phenylethyl acetate
CID 174791962
ethoxymethyl 2-phenylethyl carbonate
CID 24976123
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
CID 88619040

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate (CID 87217937) is carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate is CCN(CC)C(=S)OCCc1ccccc1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate?
The InChIKey is RFUDUKWTOCQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS.CH3NOS/c1-3-14(4-2)13(16)15-11-10-12-8-6-5-7-9-12;2-1(3)4/h5-9H,3-4,10-11H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate?
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate has a molecular weight of 314.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 87217937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).