S-butyl N-ethylcarbamothioate

C7H15NOS — CID 11651193

IUPACS-butyl N-ethylcarbamothioate
SMILESCCCCSC(=O)NCC
InChIInChI=1S/C7H15NOS/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeySRGJQMCQRDPMHU-UHFFFAOYSA-N
MW161.27 g/mol
LogP2.25
Rot. Bonds4

About S-butyl N-ethylcarbamothioate

S-butyl N-ethylcarbamothioate (PubChem CID 11651193) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is S-butyl N-ethylcarbamothioate.

Molecular Properties

Compound NameS-butyl N-ethylcarbamothioate
PubChem CID11651193
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameS-butyl N-ethylcarbamothioate
SMILESCCCCSC(=O)NCC
InChIInChI=1S/C7H15NOS/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeySRGJQMCQRDPMHU-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-Ethyl propylcarbamothioate
CID 181617
1,3-Thiazinan-2-one
CID 177496
Carbamothioic acid, N-ethyl S-ethyl ester
CID 181614
N-[3-(Methylsulfanyl)propyl]acetamide
CID 14296346
S-propan-2-yl N-ethylcarbamothioate
CID 55299382
Carbamothioic acid, ethyl-, S-methyl ester
CID 181613
Carbamothioic acid, butyl-, S-hexyl ester
CID 12064757
(4S)-4-methyl-1,3-thiazolidin-2-one
CID 18397191
4-Methyl-1,3-thiazolidin-2-one
CID 19362304
5-Methylthiazolidinone
CID 55295882
S-propyl N-methylcarbamothioate
CID 181612
Carbamothioic acid, ethyl-, S-propyl ester
CID 181615

Frequently Asked Questions

What is the IUPAC name of S-butyl N-ethylcarbamothioate?
The IUPAC name of S-butyl N-ethylcarbamothioate (CID 11651193) is S-butyl N-ethylcarbamothioate.
What is the SMILES notation for S-butyl N-ethylcarbamothioate?
The canonical SMILES for S-butyl N-ethylcarbamothioate is CCCCSC(=O)NCC.
What is the InChIKey of S-butyl N-ethylcarbamothioate?
The InChIKey is SRGJQMCQRDPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9).
What are the key properties of S-butyl N-ethylcarbamothioate?
S-butyl N-ethylcarbamothioate has a molecular weight of 161.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N-ethylcarbamothioate is sourced from PubChem (CID 11651193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).