2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide

C14H19BrN2OS — CID 107277466

IUPAC2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCN(CC1CCCCO1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H19BrN2OS/c1-17(9-11-4-2-3-7-18-11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyAXCLDQGLEIALAA-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.09
Rot. Bonds4

About 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide

2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide (PubChem CID 107277466) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
PubChem CID107277466
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCN(CC1CCCCO1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H19BrN2OS/c1-17(9-11-4-2-3-7-18-11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyAXCLDQGLEIALAA-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.09
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

2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 62303105
1-[2-amino-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanone
CID 104528515
4-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 43591832
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
4-(ethylaminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432121
4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55152264
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107546808

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide (CID 107277466) is 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide is CN(CC1CCCCO1)c1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is AXCLDQGLEIALAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17(9-11-4-2-3-7-18-11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19).
What are the key properties of 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).