3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide

C13H17BrN2OS — CID 82804244

IUPAC3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(c1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyLGSVNZKVAGDYMV-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.70
Rot. Bonds6

About 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide

3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide (PubChem CID 82804244) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
PubChem CID82804244
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(c1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyLGSVNZKVAGDYMV-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
2-amino-4-bromo-5-[cyclopropyl(2-methoxyethyl)amino]benzamide
CID 114278288
1-[5-bromo-2-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 82969825
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
4-bromo-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 65343179
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide (CID 82804244) is 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide is COCCN(c1ccc(C(N)=S)cc1Br)C1CC1.
What is the InChIKey of 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide?
The InChIKey is LGSVNZKVAGDYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18).
What are the key properties of 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide?
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).