butane;S-ethyl N,N-dipropylcarbamothioate

C13H29NOS — CID 88766037

IUPACbutane;S-ethyl N,N-dipropylcarbamothioate
SMILESCCCC.CCCN(CCC)C(=O)SCC
InChIInChI=1S/C9H19NOS.C4H10/c1-4-7-10(8-5-2)9(11)12-6-3;1-3-4-2/h4-8H2,1-3H3;3-4H2,1-2H3
InChIKeyDJQRRJGZTIRZTP-UHFFFAOYSA-N
MW247.45 g/mol
LogP4.79
Rot. Bonds6

About butane;S-ethyl N,N-dipropylcarbamothioate

butane;S-ethyl N,N-dipropylcarbamothioate (PubChem CID 88766037) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is butane;S-ethyl N,N-dipropylcarbamothioate.

Molecular Properties

Compound Namebutane;S-ethyl N,N-dipropylcarbamothioate
PubChem CID88766037
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Namebutane;S-ethyl N,N-dipropylcarbamothioate
SMILESCCCC.CCCN(CCC)C(=O)SCC
InChIInChI=1S/C9H19NOS.C4H10/c1-4-7-10(8-5-2)9(11)12-6-3;1-3-4-2/h4-8H2,1-3H3;3-4H2,1-2H3
InChIKeyDJQRRJGZTIRZTP-UHFFFAOYSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;S-ethyl N,N-dipropylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
CID 71370940
S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium
CID 172681056
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
CID 87157632
magnesium;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;hydride;titanium
CID 173386535
lithium N,N-dipropylacetamide
CID 10997201
S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate
CID 119098702
2-(dipropylamino)-2-oxoacetyl chloride
CID 131861907
S-ethyl 2-hydroxyethanethioate
CID 57098490
N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60756977
3-iodo-1,1-dipropylurea
CID 87969845
N-ethyl-N-propylacetamide;methane;propane
CID 161155898

Frequently Asked Questions

What is the IUPAC name of butane;S-ethyl N,N-dipropylcarbamothioate?
The IUPAC name of butane;S-ethyl N,N-dipropylcarbamothioate (CID 88766037) is butane;S-ethyl N,N-dipropylcarbamothioate.
What is the SMILES notation for butane;S-ethyl N,N-dipropylcarbamothioate?
The canonical SMILES for butane;S-ethyl N,N-dipropylcarbamothioate is CCCC.CCCN(CCC)C(=O)SCC.
What is the InChIKey of butane;S-ethyl N,N-dipropylcarbamothioate?
The InChIKey is DJQRRJGZTIRZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.C4H10/c1-4-7-10(8-5-2)9(11)12-6-3;1-3-4-2/h4-8H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;S-ethyl N,N-dipropylcarbamothioate?
butane;S-ethyl N,N-dipropylcarbamothioate has a molecular weight of 247.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;S-ethyl N,N-dipropylcarbamothioate is sourced from PubChem (CID 88766037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).