carbamothioic S-acid;O-(2-phenylethyl) carbamothioate

C10H14N2O2S2 — CID 118658866

IUPACcarbamothioic S-acid;O-(2-phenylethyl) carbamothioate
SMILESNC(=O)S.NC(=S)OCCc1ccccc1
InChIInChI=1S/C9H11NOS.CH3NOS/c10-9(12)11-7-6-8-4-2-1-3-5-8;2-1(3)4/h1-5H,6-7H2,(H2,10,12);(H3,2,3,4)
InChIKeyUESBUXJXFCRWKN-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.48
Rot. Bonds3

About carbamothioic S-acid;O-(2-phenylethyl) carbamothioate

carbamothioic S-acid;O-(2-phenylethyl) carbamothioate (PubChem CID 118658866) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-phenylethyl) carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-phenylethyl) carbamothioate
PubChem CID118658866
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Namecarbamothioic S-acid;O-(2-phenylethyl) carbamothioate
SMILESNC(=O)S.NC(=S)OCCc1ccccc1
InChIInChI=1S/C9H11NOS.CH3NOS/c10-9(12)11-7-6-8-4-2-1-3-5-8;2-1(3)4/h1-5H,6-7H2,(H2,10,12);(H3,2,3,4)
InChIKeyUESBUXJXFCRWKN-UHFFFAOYSA-N
XLogP1.48
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.48
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) N,N-diethylcarbamothioate
CID 87217937
2-phenylethyl acetate
CID 7654
2-phenylethyl 2-aminoprop-2-enoate
CID 19357551
acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate
CID 142525072
acetic acid;2-phenylethyl acetate
CID 174791962
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl N-carbamoylcarbamate
CID 3027882
carbamothioic S-acid;O-(2-chloroprop-2-enyl) carbamothioate;ethylbenzene
CID 88720103
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-phenylethyl) carbamothioate?
The IUPAC name of carbamothioic S-acid;O-(2-phenylethyl) carbamothioate (CID 118658866) is carbamothioic S-acid;O-(2-phenylethyl) carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(2-phenylethyl) carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(2-phenylethyl) carbamothioate is NC(=O)S.NC(=S)OCCc1ccccc1.
What is the InChIKey of carbamothioic S-acid;O-(2-phenylethyl) carbamothioate?
The InChIKey is UESBUXJXFCRWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.CH3NOS/c10-9(12)11-7-6-8-4-2-1-3-5-8;2-1(3)4/h1-5H,6-7H2,(H2,10,12);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2-phenylethyl) carbamothioate?
carbamothioic S-acid;O-(2-phenylethyl) carbamothioate has a molecular weight of 258.37 g/mol, XLogP of 1.48, 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-phenylethyl) carbamothioate is sourced from PubChem (CID 118658866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).