thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate

C11H17NS3 — CID 12933114

IUPACthiophen-2-yl N,N-di(propan-2-yl)carbamodithioate
SMILESCC(C)N(C(=S)Sc1cccs1)C(C)C
InChIInChI=1S/C11H17NS3/c1-8(2)12(9(3)4)11(13)15-10-6-5-7-14-10/h5-9H,1-4H3
InChIKeyDMDXGWKCQJYUBC-UHFFFAOYSA-N
MW259.46 g/mol
LogP4.24
Rot. Bonds3

About thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate

thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate (PubChem CID 12933114) has the molecular formula C11H17NS3 and a molecular weight of 259.46 g/mol. Its IUPAC name is thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate.

Molecular Properties

Compound Namethiophen-2-yl N,N-di(propan-2-yl)carbamodithioate
PubChem CID12933114
Molecular FormulaC11H17NS3
Molecular Weight259.46 g/mol
Exact Mass259.05
IUPAC Namethiophen-2-yl N,N-di(propan-2-yl)carbamodithioate
SMILESCC(C)N(C(=S)Sc1cccs1)C(C)C
InChIInChI=1S/C11H17NS3/c1-8(2)12(9(3)4)11(13)15-10-6-5-7-14-10/h5-9H,1-4H3
InChIKeyDMDXGWKCQJYUBC-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate?
The IUPAC name of thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate (CID 12933114) is thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate.
What is the SMILES notation for thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate?
The canonical SMILES for thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate is CC(C)N(C(=S)Sc1cccs1)C(C)C.
What is the InChIKey of thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate?
The InChIKey is DMDXGWKCQJYUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS3/c1-8(2)12(9(3)4)11(13)15-10-6-5-7-14-10/h5-9H,1-4H3.
What are the key properties of thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate?
thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate has a molecular weight of 259.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl N,N-di(propan-2-yl)carbamodithioate is sourced from PubChem (CID 12933114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).