4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide

C14H21ClN2S — CID 79470232

IUPAC4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(CC)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H21ClN2S/c1-4-10(3)9-17(5-2)13-8-11(15)6-7-12(13)14(16)18/h6-8,10H,4-5,9H2,1-3H3,(H2,16,18)
InChIKeyZFPSVMXIHYLJQX-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.85
Rot. Bonds6

About 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide

4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide (PubChem CID 79470232) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
PubChem CID79470232
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(CC)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H21ClN2S/c1-4-10(3)9-17(5-2)13-8-11(15)6-7-12(13)14(16)18/h6-8,10H,4-5,9H2,1-3H3,(H2,16,18)
InChIKeyZFPSVMXIHYLJQX-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide (CID 79470232) is 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide is CCC(C)CN(CC)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is ZFPSVMXIHYLJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-4-10(3)9-17(5-2)13-8-11(15)6-7-12(13)14(16)18/h6-8,10H,4-5,9H2,1-3H3,(H2,16,18).
What are the key properties of 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide?
4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 284.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79470232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).