S-ethyl N-[3-(dimethylamino)propyl]carbamothioate

C8H18N2OS — CID 29697

IUPACS-ethyl N-[3-(dimethylamino)propyl]carbamothioate
SMILESCCSC(=O)NCCCN(C)C
InChIInChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyYRRBXJLFCBCKNW-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.40
Rot. Bonds5

About S-ethyl N-[3-(dimethylamino)propyl]carbamothioate

S-ethyl N-[3-(dimethylamino)propyl]carbamothioate (PubChem CID 29697) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is S-ethyl N-[3-(dimethylamino)propyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[3-(dimethylamino)propyl]carbamothioate
PubChem CID29697
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC NameS-ethyl N-[3-(dimethylamino)propyl]carbamothioate
SMILESCCSC(=O)NCCCN(C)C
InChIInChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyYRRBXJLFCBCKNW-UHFFFAOYSA-N
XLogP1.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[3-(dimethylamino)propyl]carbamothioate?
The IUPAC name of S-ethyl N-[3-(dimethylamino)propyl]carbamothioate (CID 29697) is S-ethyl N-[3-(dimethylamino)propyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[3-(dimethylamino)propyl]carbamothioate?
The canonical SMILES for S-ethyl N-[3-(dimethylamino)propyl]carbamothioate is CCSC(=O)NCCCN(C)C.
What is the InChIKey of S-ethyl N-[3-(dimethylamino)propyl]carbamothioate?
The InChIKey is YRRBXJLFCBCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11).
What are the key properties of S-ethyl N-[3-(dimethylamino)propyl]carbamothioate?
S-ethyl N-[3-(dimethylamino)propyl]carbamothioate has a molecular weight of 190.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[3-(dimethylamino)propyl]carbamothioate is sourced from PubChem (CID 29697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).