2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide

C14H21BrN2OS — CID 107277670

IUPAC2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
SMILESCC(C)CCOCCNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H21BrN2OS/c1-10(2)5-7-18-8-6-17-11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10,17H,5-8H2,1-2H3,(H2,16,19)
InChIKeyNYZMGYNWDMZWBE-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.56
Rot. Bonds8

About 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide

2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide (PubChem CID 107277670) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
PubChem CID107277670
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
SMILESCC(C)CCOCCNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H21BrN2OS/c1-10(2)5-7-18-8-6-17-11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10,17H,5-8H2,1-2H3,(H2,16,19)
InChIKeyNYZMGYNWDMZWBE-UHFFFAOYSA-N
XLogP3.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.56
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-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
CID 63490012
2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 107277438
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 112647608
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide (CID 107277670) is 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide is CC(C)CCOCCNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
The InChIKey is NYZMGYNWDMZWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-10(2)5-7-18-8-6-17-11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10,17H,5-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide?
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide has a molecular weight of 345.31 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).