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

C11H23NOSTi — CID 87157632

IUPACS-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
SMILESCCSC(=O)N(CC(C)C)CC(C)C.[Ti]
InChIInChI=1S/C11H23NOS.Ti/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;/h9-10H,6-8H2,1-5H3;
InChIKeyKBIYXLFHZYFHLB-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.47
Rot. Bonds5

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

S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium (PubChem CID 87157632) has the molecular formula C11H23NOSTi and a molecular weight of 265.25 g/mol. Its IUPAC name is S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium.

Molecular Properties

Compound NameS-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
PubChem CID87157632
Molecular FormulaC11H23NOSTi
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC NameS-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
SMILESCCSC(=O)N(CC(C)C)CC(C)C.[Ti]
InChIInChI=1S/C11H23NOS.Ti/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;/h9-10H,6-8H2,1-5H3;
InChIKeyKBIYXLFHZYFHLB-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium?
The IUPAC name of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium (CID 87157632) is S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium.
What is the SMILES notation for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium?
The canonical SMILES for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium is CCSC(=O)N(CC(C)C)CC(C)C.[Ti].
What is the InChIKey of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium?
The InChIKey is KBIYXLFHZYFHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS.Ti/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;/h9-10H,6-8H2,1-5H3;.
What are the key properties of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium?
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium has a molecular weight of 265.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium is sourced from PubChem (CID 87157632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).