2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide

C14H21ClN2OS — CID 55079469

IUPAC2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
SMILESCC(C)CCOCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-10(2)6-8-18-9-7-17-12-5-3-4-11(15)13(12)14(16)19/h3-5,10,17H,6-9H2,1-2H3,(H2,16,19)
InChIKeyFWPRKMGBQOBFIM-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.45
Rot. Bonds8

About 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide

2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide (PubChem CID 55079469) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
PubChem CID55079469
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
SMILESCC(C)CCOCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-10(2)6-8-18-9-7-17-12-5-3-4-11(15)13(12)14(16)19/h3-5,10,17H,6-9H2,1-2H3,(H2,16,19)
InChIKeyFWPRKMGBQOBFIM-UHFFFAOYSA-N
XLogP3.45
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.45
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

2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide (CID 55079469) is 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide is CC(C)CCOCCNc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The InChIKey is FWPRKMGBQOBFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(2)6-8-18-9-7-17-12-5-3-4-11(15)13(12)14(16)19/h3-5,10,17H,6-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide has a molecular weight of 300.86 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55079469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).