2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide

C12H15ClN2O2S — CID 62947117

IUPAC2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2COCCO2)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c13-11-5-8(1-2-10(11)12(14)18)15-6-9-7-16-3-4-17-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,18)
InChIKeyFQEGSTUTVZKVOX-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.80
Rot. Bonds4

About 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide

2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide (PubChem CID 62947117) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
PubChem CID62947117
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2COCCO2)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c13-11-5-8(1-2-10(11)12(14)18)15-6-9-7-16-3-4-17-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,18)
InChIKeyFQEGSTUTVZKVOX-UHFFFAOYSA-N
XLogP1.80
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide (CID 62947117) is 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2COCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is FQEGSTUTVZKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c13-11-5-8(1-2-10(11)12(14)18)15-6-9-7-16-3-4-17-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,18).
What are the key properties of 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide?
2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 286.78 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 62947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).