4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide

C13H19ClN2OS — CID 55182191

IUPAC4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
SMILESCCCCOCCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-3-7-17-8-6-16-12-5-4-10(13(15)18)9-11(12)14/h4-5,9,16H,2-3,6-8H2,1H3,(H2,15,18)
InChIKeyZAVKGQFOKGXJOH-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.20
Rot. Bonds8

About 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide

4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide (PubChem CID 55182191) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
PubChem CID55182191
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
SMILESCCCCOCCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-3-7-17-8-6-16-12-5-4-10(13(15)18)9-11(12)14/h4-5,9,16H,2-3,6-8H2,1H3,(H2,15,18)
InChIKeyZAVKGQFOKGXJOH-UHFFFAOYSA-N
XLogP3.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
N-(2-butoxyethyl)-2-chloro-4-iodoaniline
CID 107606504
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100294
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
2-chloro-N-(2-pentoxyethyl)aniline
CID 62583761
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
2-chloro-4-fluoro-N-(2-propoxyethyl)aniline
CID 106451563

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide (CID 55182191) is 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide is CCCCOCCNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide?
The InChIKey is ZAVKGQFOKGXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-3-7-17-8-6-16-12-5-4-10(13(15)18)9-11(12)14/h4-5,9,16H,2-3,6-8H2,1H3,(H2,15,18).
What are the key properties of 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide?
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide has a molecular weight of 286.83 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 55182191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).