5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one

C16H19N3OS — CID 23592668

IUPAC5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one
SMILES[C-]#[N+]c1c(Nc2c(C(C)C)cccc2C(C)C)s[nH]c1=O
InChIInChI=1S/C16H19N3OS/c1-9(2)11-7-6-8-12(10(3)4)13(11)18-16-14(17-5)15(20)19-21-16/h6-10,18H,1-4H3,(H,19,20)
InChIKeyDTVQUDGMMYOVNT-UHFFFAOYSA-N
MW301.42 g/mol
LogP4.98
Rot. Bonds4

About 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one

5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one (PubChem CID 23592668) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one
PubChem CID23592668
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one
SMILES[C-]#[N+]c1c(Nc2c(C(C)C)cccc2C(C)C)s[nH]c1=O
InChIInChI=1S/C16H19N3OS/c1-9(2)11-7-6-8-12(10(3)4)13(11)18-16-14(17-5)15(20)19-21-16/h6-10,18H,1-4H3,(H,19,20)
InChIKeyDTVQUDGMMYOVNT-UHFFFAOYSA-N
XLogP4.98
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one?
The IUPAC name of 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one (CID 23592668) is 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one?
The canonical SMILES for 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one is [C-]#[N+]c1c(Nc2c(C(C)C)cccc2C(C)C)s[nH]c1=O.
What is the InChIKey of 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one?
The InChIKey is DTVQUDGMMYOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9(2)11-7-6-8-12(10(3)4)13(11)18-16-14(17-5)15(20)19-21-16/h6-10,18H,1-4H3,(H,19,20).
What are the key properties of 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one?
5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one has a molecular weight of 301.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one is sourced from PubChem (CID 23592668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).