O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate

C11H22N2O3S — CID 88793739

IUPACO-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate
SMILESCCC(COC(=S)N(C(C)C)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H22N2O3S/c1-6-10(13(14)15)7-16-11(17)12(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyPVTDNFXPDMOVQB-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.46
Rot. Bonds6

About O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate

O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 88793739) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameO-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID88793739
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC NameO-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate
SMILESCCC(COC(=S)N(C(C)C)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H22N2O3S/c1-6-10(13(14)15)7-16-11(17)12(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyPVTDNFXPDMOVQB-UHFFFAOYSA-N
XLogP2.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate (CID 88793739) is O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate is CCC(COC(=S)N(C(C)C)C(C)C)[N+](=O)[O-].
What is the InChIKey of O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is PVTDNFXPDMOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-6-10(13(14)15)7-16-11(17)12(8(2)3)9(4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate?
O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 262.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 88793739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).