ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate

C13H27NOS — CID 87296608

IUPACethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
SMILESC=C.CCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C11H23NOS.C2H4/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-2/h9-10H,6-8H2,1-5H3;1-2H2
InChIKeyGPPHJJWMSKSBFV-UHFFFAOYSA-N
MW245.43 g/mol
LogP4.28
Rot. Bonds5

About ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate

ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate (PubChem CID 87296608) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate.

Molecular Properties

Compound Nameethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
PubChem CID87296608
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Nameethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
SMILESC=C.CCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C11H23NOS.C2H4/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-2/h9-10H,6-8H2,1-5H3;1-2H2
InChIKeyGPPHJJWMSKSBFV-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The IUPAC name of ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate (CID 87296608) is ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate.
What is the SMILES notation for ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The canonical SMILES for ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate is C=C.CCSC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The InChIKey is GPPHJJWMSKSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS.C2H4/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-2/h9-10H,6-8H2,1-5H3;1-2H2.
What are the key properties of ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate has a molecular weight of 245.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate is sourced from PubChem (CID 87296608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).