2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide

C15H23ClN2OS — CID 115505541

IUPAC2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)N(CCOc1ccc(C(N)=S)c(Cl)c1)C(C)C
InChIInChI=1S/C15H23ClN2OS/c1-10(2)18(11(3)4)7-8-19-12-5-6-13(15(17)20)14(16)9-12/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20)
InChIKeyMFVLVJYOJCRCKO-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.47
Rot. Bonds7

About 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide

2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide (PubChem CID 115505541) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
PubChem CID115505541
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)N(CCOc1ccc(C(N)=S)c(Cl)c1)C(C)C
InChIInChI=1S/C15H23ClN2OS/c1-10(2)18(11(3)4)7-8-19-12-5-6-13(15(17)20)14(16)9-12/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20)
InChIKeyMFVLVJYOJCRCKO-UHFFFAOYSA-N
XLogP3.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide (CID 115505541) is 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide is CC(C)N(CCOc1ccc(C(N)=S)c(Cl)c1)C(C)C.
What is the InChIKey of 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is MFVLVJYOJCRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-10(2)18(11(3)4)7-8-19-12-5-6-13(15(17)20)14(16)9-12/h5-6,9-11H,7-8H2,1-4H3,(H2,17,20).
What are the key properties of 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide?
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 314.88 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 115505541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).